2-碘苯甲醛

  • 基本信息
  • 物化性质
  • 毒理性
  • 结构与计算化学

2-碘苯甲醛 基本信息

中文名称:
2-碘苯甲醛 
中文别名:
胍乙啶硫酸盐;
1-(2-胍乙基)氮杂环辛烷硫酸盐 
英文名称:
2-Iodobenzaldehyde
英文别名:
guanethidine sulfate;
2-[2-(azocan-1-yl)ethyl]guanidine,sulfuric acid;
Guanethidine sulphate;
Iporal;
Guanetidin sulfate;
Guanethidine Hemisulfate 
CAS No.:
60-02-6
分 子 式:
C7H5IO
分 子 量:
494.7
精确分子量:
494.33600
PSA:
213.26000
MDL:
MFCD00079332
EINECS:
200-452-0
InChI:
InChI=1/2C10H22N4.H2O4S/c2*11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h2*1-9H2,(H4,11,12,13);(H2,1,2,3,4)
危险品标志:
Xi:Irritant
风险术语:
R36/37/38;
安全术语:
S26; S36;
分子结构式:
SDS:
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2-碘苯甲醛 物化性质

熔点:
255-265ºC
沸点:
345.6ºC at 760 mmHg
闪点:
162.8ºC

2-碘苯甲醛 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MF3240000
CAS REGISTRY NUMBER :
60-02-6
LAST UPDATED :
199612
DATA ITEMS CITED :
11
MOLECULAR FORMULA :
C20-H44-N8.H2-O4-S
MOLECULAR WEIGHT :
494.80
WISWESSER LINE NOTATION :
T8NTJ A2MYZUM & 2WSQQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 128,22,1960
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
23 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 128,22,1960
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
URXXAF U.S.S.R. Patent Document. (Gosudarstvennyi Komitet SSSR po Delam Izobretenii i Otkrytii, Malyi Tcherkasski pereulok 2/6, Moscow, Russia). Volume(issue)/page/year: #0822829
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
112 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
URXXAF U.S.S.R. Patent Document. (Gosudarstvennyi Komitet SSSR po Delam Izobretenii i Otkrytii, Malyi Tcherkasski pereulok 2/6, Moscow, Russia). Volume(issue)/page/year: #0822829
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
278 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
URXXAF U.S.S.R. Patent Document. (Gosudarstvennyi Komitet SSSR po Delam Izobretenii i Otkrytii, Malyi Tcherkasski pereulok 2/6, Moscow, Russia). Volume(issue)/page/year: #0822829
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
18 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#08547 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3680 mg/kg/92D-I
TOXIC EFFECTS :
Peripheral Nerve and Sensation - structural change in nerve or sheath Vascular - BP lowering not characterized in autonomic section Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
APTOA6 Acta Pharmacologica et Toxicologica. (Copenhagen, Denmark) V.1-59, 1945-86. For publisher information, see PHTOEH Volume(issue)/page/year: 41,209,1977 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
391 mg/kg
SEX/DURATION :
male 78 week(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - other effects on male Reproductive - Fertility - male fertility index (e.g. # males impregnating females per # males exposed to fertile nonpregnant females)
REFERENCE :
JSXRAJ Journal of Sex Research. (Soc. for the Scientific Study of Sex, Inc., Mt. Royal & Guilford Aves., Baltimore, MD 21202) V.1- 1965- Volume(issue)/page/year: 3,69,1967
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
DOSE :
1400 mg/kg
SEX/DURATION :
male 56 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - other effects on male Reproductive - Fertility - male fertility index (e.g. # males impregnating females per # males exposed to fertile nonpregnant females)
REFERENCE :
BJPCBM British Journal of Pharmacology. (Macmillan Press Ltd., Houndmills, Basingstoke, Hants. RG21 2XS, UK) V.34- 1968- Volume(issue)/page/year: 48,30,1973
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Parenteral
DOSE :
900 mg/kg
SEX/DURATION :
female 14 day(s) pre-mating female 1-22 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - other postnatal measures or effects
REFERENCE :
JRPFA4 Journal of Reproduction and Fertility. (Biochemical Soc. Book Depot, POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK) V.1- 1960- Volume(issue)/page/year: 56,715,1979 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X6127 No. of Facilities: 89 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 2323 (estimated) No. of Female Employees: 1200 (estimated)
毒理学数据:

1、急性毒性:大鼠经口 LD501mg/kg;大鼠静脉LD5023mg/kg;小鼠经口LD501100mg/kg;小鼠腹腔LD50112mg/kg

2-碘苯甲醛 分子结构与计算化学数据

计算化学数据

1、   计疏水参数计算参考值(XlogP):

2、   氢键供体数量:6

3、   氢键受体数量:12

4、   可旋转化学键数量:6

5、   互变异构体数量:3

6、   拓扑分子极性表面积(TPSA):210

7、   重原子数量:33

8、   表面电荷:0

9、   复杂度:248

10、同位素原子数量:0

11、确定原子立构中心数量:0

12、不确定原子立构中心数量:0

13、确定化学键立构中心数量:0

14、不确定化学键立构中心数量:0

15、共价键单元数量:3

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