Benzoic acid, 2-isothiocyanato-, methyl ester

HCID 85243

Notes Reactions

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Basic information

CAS: 16024-82-1
Standard SMILES: COC(=O)c1ccccc1N=C=S
InChIKey: UNXVHBOJSCWVCD-UHFFFAOYSA-N
Molecular formula: C9H7NO2S
Average molar mass: 193.22 g/mol
Monoisotopic mass: 193.01974946

Overview

structure in first source

Names & identifiers

Preferred name: Benzoic acid, 2-isothiocyanato-, methyl ester
IUPAC: methyl 2-isothiocyanatobenzoate
English name: Methyl 2-isothiocyanatobenzoate
Molecular formula: C9H7NO2S
Molecular weight: 193.22

Names & synonyms

Methyl 2-isothiocyanatobenzoate16024-82-1Benzoic acid, 2-isothiocyanato-, methyl esterDTXSID70166844C33966G6E3RefChem:814491DTXCID2089335240-164-22-Methoxycarbonylphenyl isothiocyanateMFCD000410622-Isothiocyanatobenzoic Acid Methyl EsterEINECS 240-164-2

Show more names

AKOS B022433TIMTEC-BB SBB010050Methyl2-Isothiocyanatobenzoate>Methyl 2-isothiocyanatobenzoate,98%2-CARBOMETHOXYPHENYL ISOTHIOCYANATE2-(metoxycarbonyl)phenylisothiocyanate2-Methoxycarbonylphenyl isothiocyate, 99%

SCHEMBL910030methyl 2-isothiocyanatobenzenecarboxylateBP-10699UNXVHBOJSCWVCD2-(Methoxycarbonyl)phenyl isothiocyanateFT-0612727methyl 2-isothiocyanato benzoateSCHEMBL31200496

Database identifiers

CAS: 16024-82-1
PubChem CID: 85243
DTXSID: DTXSID70166844
UNII: C33966G6E3
EC Number: 240-164-2
Nikkaji: J219.944K

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 70.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 236

Physicochemical properties

Melting point: 25 °C · 25°C
Boiling point: 150 °C · 150 °C
Density: 1.25 · 1.25
refractive index: 1.5354 · 1.5354-1.5374
Flash point: 126 °C · 126 °C
form: clear liquid
color: Light yellow to Amber to Dark green
Specific Gravity: 1.24 · 1.24
Sensitive: Moisture Sensitive
BRN: 2720655 · 2720655
CAS DataBase Reference: 16024 · 16024-82-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07,GHS05,GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H314-H318-H331-H302+H332-H315-H319-H335
Precautionary statements: 305 · P305+P351+P338-P309-P310-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P403+P233-P405-P501
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/38-22-43
Safety Statements: 37 · 37/39-26-36/37
RIDADR: 2810 · 2810
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29291090 · 29291090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (85.7%)

Safety data

ridadr: 2810
hs_code: 29291090
risk_code: 36/38-22-43
Signal word: Warning
Symbol(GHS): GHS07,GHS05,GHS06
hazard_code: Xn,Xi
safety_code: 37/39-26-36/37
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H314-H318-H331-H302+H332-H315-H319-H335
Precautionary statements: P305+P351+P338-P309-P310-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P403+P233-P405-P501