4-Isothiocyanatobenzonitrile

Modify Date: 2024-01-13 11:36:26

4-Isothiocyanatobenzonitrile Structure
4-Isothiocyanatobenzonitrile structure
 Common Name 4-Isothiocyanatobenzonitrile
CAS Number 2719-32-6 Molecular Weight 160.196
Density 1.1±0.1 g/cm3 Boiling Point 314.7±25.0 °C at 760 mmHg
Molecular Formula C8H4N2S Melting Point 119-123 °C(lit.)
MSDS Chinese USA Flash Point 144.1±23.2 °C
Symbol GHS05
GHS05		 Signal Word Danger

 Names

Name 4-isothiocyanatobenzonitrile
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.1±0.1 g/cm3
Boiling Point 314.7±25.0 °C at 760 mmHg
Melting Point 119-123 °C(lit.)
Molecular Formula C8H4N2S
Molecular Weight 160.196
Flash Point 144.1±23.2 °C
Exact Mass 160.009521
PSA 68.24000
LogP 3.18
Vapour Pressure 0.0±0.7 mmHg at 25°C
Index of Refraction 1.604
Storage condition Keep Cold

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NX8479500
CHEMICAL NAME :
Isothiocyanic acid, p-cyanophenyl ester
CAS REGISTRY NUMBER :
2719-32-6
BEILSTEIN REFERENCE NO. :
2802621
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C8-H4-N2-S
MOLECULAR WEIGHT :
160.20
WISWESSER LINE NOTATION :
SCNR DCN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
24 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#07920

 Safety Information

Symbol GHS05
GHS05
Signal Word Danger
Hazard Statements H314
Precautionary Statements P280-P305 + P351 + P338-P310
Personal Protective Equipment Eyeshields;Faceshields;full-face particle respirator type N100 (US);Gloves;respirator cartridge type N100 (US);type P1 (EN143) respirator filter;type P3 (EN 143) respirator cartridges
Hazard Codes C: Corrosive;
Risk Phrases R34
Safety Phrases S26-S27-S36/37/39-S45
RIDADR UN 2811 6.1/PG 3
WGK Germany 3
RTECS NX8479500
Packaging Group III
Hazard Class 8
HS Code 2930909090

 Synthetic Route

Thiophosgene structure

Thiophosgene

CAS#:463-71-8

4-Aminobenzonitrile structure

4-Aminobenzonitrile

CAS#:873-74-5

~93%

4-Isothiocyanatobenzonitrile Structure

4-Isothiocyanat...

CAS#:2719-32-6

Literature: Jacobson; Barone; Kammula; Stiles Journal of Medicinal Chemistry, 1989 , vol. 32, # 5 p. 1043 - 1051
triethylamine (4-cyanophenyl)carbamodithioate structure

triethylamine (...

CAS#:58655-44-0

~82%

4-Isothiocyanatobenzonitrile Structure

4-Isothiocyanat...

CAS#:2719-32-6

Literature: Jamir, Latonglila; Ali, Abdur Rezzak; Ghosh, Harisadhan; Chipem, Francis A. S.; Patel, Bhisma K. Organic and Biomolecular Chemistry, 2010 , vol. 8, # 7 p. 1674 - 1678
((4-cyanophenyl)amino)phenoxymethane-1-thione structure

((4-cyanophenyl...

CAS#:302577-06-6

~60%

4-Isothiocyanatobenzonitrile Structure

4-Isothiocyanat...

CAS#:2719-32-6

Literature: Zhang, Xuechun; Lee, Young K.; Kelley, James A.; Burke Jr., Terrence R. Journal of Organic Chemistry, 2000 , vol. 65, # 19 p. 6237 - 6240
Carbon disulphide structure

Carbon disulphide

CAS#:75-15-0

4-Aminobenzonitrile structure

4-Aminobenzonitrile

CAS#:873-74-5

~92%

4-Isothiocyanatobenzonitrile Structure

4-Isothiocyanat...

CAS#:2719-32-6

Literature: Sun, Nan; Li, Bin; Shao, Jianping; Mo, Weimin; Hu, Baoxiang; Shen, Zhenlu; Hu, Xinquan Beilstein Journal of Organic Chemistry, 2012 , vol. 8, p. 61 - 70
4-Aminobenzonitrile structure

4-Aminobenzonitrile

CAS#:873-74-5

~%

4-Isothiocyanatobenzonitrile Structure

4-Isothiocyanat...

CAS#:2719-32-6

Literature: Liu, Pengfei; Li, Chunyan; Zhang, Jingwei; Xu, Xiaoyong Synthetic Communications, 2013 , vol. 43, # 24 p. 3342 - 3351
Perchloromethyl mercaptan structure

Perchloromethyl...

CAS#:594-42-3

4-Aminobenzonitrile structure

4-Aminobenzonitrile

CAS#:873-74-5

~%

4-Isothiocyanatobenzonitrile Structure

4-Isothiocyanat...

CAS#:2719-32-6

Literature: Davidson,J.S. Journal of the Chemical Society [Section] C: Organic, 1967 , p. 2471 - 2472
Triphosgene structure

Triphosgene

CAS#:32315-10-9

4-Aminobenzonitrile structure

4-Aminobenzonitrile

CAS#:873-74-5

~%

4-Isothiocyanatobenzonitrile Structure

4-Isothiocyanat...

CAS#:2719-32-6

Literature: Chen, Kan; Tan, Zhiwu; He, Meizi; Li, Jiebo; Tang, Shixing; Hewlett, Indira; Yu, Fei; Jin, Yinxue; Yang, Ming Chemical Biology and Drug Design, 2010 , vol. 76, # 1 p. 25 - 33

 Customs

HS Code 2930909090
Summary 2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

 Synonyms

4-isothiocyanato-benzonitrile
p-Cyanophenyl isothiocyanante
4-isothiocyanatobenzenecarbonitrile
4-Isothiocyanatobenzenenitrile
MFCD00041085
4-Isothiocyanatobenzonitrile
Benzonitrile, 4-isothiocyanato-
4-Cyanophenyl isothiocyanate
EINECS 220-323-2
Benzonitrile,4-isothiocyanato
p-Cyanophenyl isothiocyanate
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