2-Methoxybenzyl isothiocyanate

HCID 140256

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Basic information

CAS: 17608-09-2
Standard SMILES: COc1ccccc1CN=C=S
InChIKey: HUYOVUYNRGOCLZ-UHFFFAOYSA-N
Molecular formula: C9H9NOS
Average molar mass: 179.24 g/mol
Monoisotopic mass: 179.04048491

Names & identifiers

Preferred name: 2-Methoxybenzyl isothiocyanate
IUPAC: 1-(isothiocyanatomethyl)-2-methoxybenzene
English name: 2-Methoxybenzyl isothiocyanate
Molecular formula: C9H9NOS
Molecular weight: 179.24

Names & synonyms

2-Methoxybenzyl isothiocyanate17608-09-2DTXSID50170080RefChem:87899DTXCID1092571HUYOVUYNRGOCLZ-UHFFFAOYSA-N1-(Isothiocyanatomethyl)-2-methoxybenzeneBenzene, 1-(isothiocyanatomethyl)-2-methoxy-MFCD000411111-(isothiocyanatomethyl)-2-methoxy-benzene2-Methoxybenzylisothiocyanateo-anisylisothiocyanate

Show more names

2-Methoxybenzyl isothiocyate, 98%2-Methoxybenzyl isothiocyanate, 95+%

SCHEMBL322970(2-methoxybenzyl)isothiocyanateAKOS000212352FS-5484DB-0212931-(Isothiocyanatomethyl)-2-methoxybenzene #F008996

Database identifiers

CAS: 17608-09-2
PubChem CID: 140256
DTXSID: DTXSID50170080
EC Number: 671-090-2
Nikkaji: J2.584.402E

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

Melting point: 28 °C · 28 °C
Boiling point: 133 °C · 133 °C
Density: 1.06 · 1.06±0.1 g/cm3(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

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: H335-H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P