3-Methoxybenzyl isothiocyanate

HCID 126512

Notes Reactions

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Basic information

CAS: 75272-77-4
Standard SMILES: COc1cccc(CN=C=S)c1
InChIKey: SSSDJJXWAVRNCM-UHFFFAOYSA-N
Molecular formula: C9H9NOS
Average molar mass: 179.24 g/mol
Monoisotopic mass: 179.04048491

Overview

occurs in cruciferous vegetables; metabolite of glucolimnanthin; may inhibit carcinogenesis by B(a)P.

Names & identifiers

Preferred name: 3-Methoxybenzyl isothiocyanate
IUPAC: 1-(isothiocyanatomethyl)-3-methoxybenzene
English name: 3-Methoxybenzyl isothiocyanate
Molecular formula: C9H9NOS
Molecular weight: 179.24

Names & synonyms

3-Methoxybenzyl isothiocyanate75272-77-41-(isothiocyanatomethyl)-3-methoxybenzenem-MethoxybenzylisothiocyanateJ711Q1ZGCABenzene, 1-(isothiocyanatomethyl)-3-methoxy-DTXSID70226235RefChem:41343DTXCID70148726671-091-8LimnanthinMFCD00060408

Show more names

3-Methoxybenzyl isothiocyate, 99%

Isothiocyanic acid, m-methoxybenzyl ester1-(isothiocyanatomethyl)-3-methoxy-benzeneBenzene,1-(isothiocyanatomethyl)-3-methoxy-3-MethoxybenzylisothiocyanateUNII-J711Q1ZGCAm-methoxybenzyl isothiocyanateSCHEMBL1551644CHEMBL2228957

Database identifiers

CAS: 75272-77-4
PubChem CID: 126512
DTXSID: DTXSID70226235
ChEMBL: CHEMBL2228957
UNII: J711Q1ZGCA
EC Number: 671-091-8
Nikkaji: J1.803.581B

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 53.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 177

Physicochemical properties

Boiling point: 120 °C · 120°C 1mm
Density: 1 · 1,15 g/cm3
Specific Gravity: 1.16 · 1.16
FDA UNII: 711 Q1ZGCA · J711Q1ZGCA
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H312-H332-H335-H302-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 2810 · 2810
HazardClass: IRRITANT-HARMFUL

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

ridadr: 2810
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
hazard_class: IRRITANT-HARMFUL
Hazard statements: H315-H312-H332-H335-H302-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501