Dayang Chem (Hangzhou) Co., Ltd.
China
Product Name: Benzene, 1-(isothiocyanatomethyl)-4-methyl-
Price: $Inquiry/100g $Inquiry/1kg $Inquiry/100kg $Inquiry/1000kg
Purity: 98.0%
Stocking Period: Inquiry
Contact: Ms Wang
Email: enquiry@dycnchem.com

3694-46-0

3694-46-0 structure

Name: Benzene, 1-(isothiocyanatomethyl)-4-methyl-
Chemical Name: 4-methylbenzyl isothiocyanate
CAS Number: 3694-46-0
Molecular Formula: C₉H₉NS
Molecular Weight: 163.23900
Create Date: 2018-07-17 12:08:51
Modify Date: 2025-08-25 14:37:50

Name	4-methylbenzyl isothiocyanate
Synonyms	1-(isothiocyanatomethyl)-4-methylbenzene MFCD00041118

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

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

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

75-15-0

104-84-7

~96%

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

592-85-8

104-81-4

3694-46-0

18991-39-4

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

463-71-8

26177-45-7

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

104-84-7

3694-46-0

Literature: Trivedi; Trivedi Journal of the Indian Chemical Society, 1958 , vol. 35, p. 657,658

104-81-4

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

18991-39-4

3694-46-0

Literature: Parks,T.E.; Spurlock,L.A. Journal of Organic Chemistry, 1973 , vol. 38, # 22 p. 3922 - 3924

75-15-0

17271-89-5

603-35-0

3694-46-0

Precursor 9
75-15-0 104-84-7 592-85-8 104-81-4
463-71-8 26177-45-7 18991-39-4 17271-89-5
603-35-0
DownStream 2
103854-74-6 18991-39-4

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%

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