Benzene, 1-(isothiocyanatomethyl)-4-methyl-

Modify Date: 2024-01-04 14:50:11

Benzene, 1-(isothiocyanatomethyl)-4-methyl- Structure
Benzene, 1-(isothiocyanatomethyl)-4-methyl- structure
 Common Name Benzene, 1-(isothiocyanatomethyl)-4-methyl-
CAS Number 3694-46-0 Molecular Weight 163.23900
Density 1.08 Boiling Point 97 °C
Molecular Formula C9H9NS Melting Point N/A
MSDS N/A Flash Point 97°C/1mm

 Names

Name 4-methylbenzyl isothiocyanate
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.08
Boiling Point 97 °C
Molecular Formula C9H9NS
Molecular Weight 163.23900
Flash Point 97°C/1mm
Exact Mass 163.04600
PSA 44.45000
LogP 2.59780
Index of Refraction 1.5890

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NX8860000
CHEMICAL NAME :
Isothiocyanic acid, p-methylbenzyl ester
CAS REGISTRY NUMBER :
3694-46-0
BEILSTEIN REFERENCE NO. :
2082478
LAST UPDATED :
199712
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C9-H9-N-S
MOLECULAR WEIGHT :
163.25
WISWESSER LINE NOTATION :
SCN1R D1

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 :
100 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#02695

 Safety Information

Risk Phrases R20/21/22;R36/37/38
Safety Phrases S26-S36/37/39
RIDADR 2810
RTECS NX8860000
Packaging Group III
HS Code 2930909090

 Synthetic Route

Carbon disulphide structure

Carbon disulphide

CAS#:75-15-0
4-Methylbenzylamine structure

4-Methylbenzylamine

CAS#:104-84-7

~96%

Benzene, 1-(isothiocyanatomethyl)-4-methyl- Structure

Benzene, 1-(iso...

CAS#:3694-46-0
Literature: Cao, Sheng-Li; Xu, Hong; Wang, Yao; Liao, Ji; Zhang, Jing-Jing; Li, Zhong-Feng; Guo, Yan-Wen; Li, Xiao-Rong; Cui, Xue-Mei; Xu, Xingzhi Medicinal Chemistry, 2012 , vol. 8, # 2 p. 163 - 173
mercuric thiocyanate structure

mercuric thiocyanate

CAS#:592-85-8
4-Methylbenzyl bromide structure

4-Methylbenzyl ...

CAS#:104-81-4

~%

Benzene, 1-(isothiocyanatomethyl)-4-methyl- Structure

Benzene, 1-(iso...

CAS#:3694-46-0

4-Methyl Thio Benzyl Cyanide structure

4-Methyl Thio B...

CAS#:18991-39-4
Literature: Kitamura, Tsugio; Kobayashi, Shinjiro; Taniguchi, Hiroshi Journal of Organic Chemistry, 1990 , vol. 55, # 6 p. 1801 - 1805
Thiophosgene structure

Thiophosgene

CAS#:463-71-8
Benzenemethanamine,4-methyl-, hydrochloride (1:1) structure

Benzenemethanam...

CAS#:26177-45-7

~%

Benzene, 1-(isothiocyanatomethyl)-4-methyl- Structure

Benzene, 1-(iso...

CAS#:3694-46-0
Literature: Wilson, Kenneth J.; Illig, Carl R.; Subasinghe, Nalin; Hoffman, James B.; Jonathan Rudolph; Soll, Richard; Molloy, Christopher J.; Bone, Roger; Green, David; Randall, Troy; Zhang, Marie; Lewandowski, Frank A.; Zhou, Zhao; Sharp, Celia; Maguire, Diane; Grasberger, Bruce; DesJarlais, Renee L.; Spurlino, John Bioorganic and Medicinal Chemistry Letters, 2001 , vol. 11, # 7 p. 915 - 918
4-Methylbenzylamine structure

4-Methylbenzylamine

CAS#:104-84-7

~%

Benzene, 1-(isothiocyanatomethyl)-4-methyl- Structure

Benzene, 1-(iso...

CAS#:3694-46-0
Literature: Trivedi; Trivedi Journal of the Indian Chemical Society, 1958 , vol. 35, p. 657,658
4-Methylbenzyl bromide structure

4-Methylbenzyl ...

CAS#:104-81-4

~%

Benzene, 1-(isothiocyanatomethyl)-4-methyl- Structure

Benzene, 1-(iso...

CAS#:3694-46-0
Literature: Molina, Pedro; Alajarin, Mateo; Lopez-Leonardo, Carmen; Cano, Felix Hernandez; Llamas-Saiz, Antonio L.; et al. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992 , # 2 p. 199 - 210
4-Methyl Thio Benzyl Cyanide structure

4-Methyl Thio B...

CAS#:18991-39-4

~%

Benzene, 1-(isothiocyanatomethyl)-4-methyl- Structure

Benzene, 1-(iso...

CAS#:3694-46-0
Literature: Parks,T.E.; Spurlock,L.A. Journal of Organic Chemistry, 1973 , vol. 38, # 22 p. 3922 - 3924
Carbon disulphide structure

Carbon disulphide

CAS#:75-15-0
1-(azidomethyl)-4-methylbenzene(SALTDATA: FREE) structure

1-(azidomethyl)...

CAS#:17271-89-5
Triphenylphosphine structure

Triphenylphosphine

CAS#:603-35-0

~%

Benzene, 1-(isothiocyanatomethyl)-4-methyl- Structure

Benzene, 1-(iso...

CAS#:3694-46-0
Literature: Molina, Pedro; Alajarin, Mateo; Lopez-Leonardo, Carmen; Cano, Felix Hernandez; Llamas-Saiz, Antonio L.; et al. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992 , # 2 p. 199 - 210

 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

1-(isothiocyanatomethyl)-4-methylbenzene
MFCD00041118
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Chemsrc provides CAS#:3694-46-0 MSDS, density, melting point, boiling point, structure, etc. Its name is Benzene, 1-(isothiocyanatomethyl)-4-methyl->> amp version: Benzene, 1-(isothiocyanatomethyl)-4-methyl-

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