Methyl 3-isocyanatobenzoate

HCID 2733366CAS 41221-47-0

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1cccc(N=C=O)c1
InChIKey: WBGWGERFPSYHDT-UHFFFAOYSA-N
Molecular formula: C9H7NO3
Average molar mass: 177.16 g/mol
Monoisotopic mass: 177.04259309

Names & identifiers

Preferred name: Methyl 3-isocyanatobenzoate
IUPAC: methyl 3-isocyanatobenzoate
English name: Methyl 3-isocyanatobenzoate
Molecular formula: C9H7NO3
Molecular weight: 177.16

Names & synonyms

Methyl 3-isocyanatobenzoate41221-47-0DTXSID80369864RefChem:355068DTXCID30320900626-770-33-Carbomethoxyphenyl isocyanateMETHYL3-ISOCYANATOBENZOATE3-(METHOXYCARBONYL)PHENYL ISOCYANATE3-isocyanatobenzoic acid methyl esterMFCD00037077Benzoic acid, 3-isocyanato-, methyl ester

Show more names

m-Methoxycarbonylphenyl Isocyanate3-CARBOMETHOXYPHENYL ISOCYANATE 99%3-Carbomethoxyphenyl isocyanate, GC 97%

methyl-3-isocyanatobenzoateA825471SCHEMBL40349WBGWGERFPSYHDT-UHFFFAOYSA-NMethyl 3-isocyanatobenzoate, 97%ALBB-0030243-Carbomethoxyphenyl isocyanate,99%BBL037650

Database identifiers

CAS: 41221-47-0
PubChem CID: 2733366
DTXSID: DTXSID80369864
EC Number: 626-770-3

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 55.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 233

Physicochemical properties

Melting point: 35 · 35-38 °C(lit.)
Boiling point: 309.06 °C · 309.06°C (rough estimate)
Density: 1.3312 · 1.3312 (rough estimate)
refractive index: 1.52 · 1.5200 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: 0 · 0-6°C
Sensitive: Moisture Sensitive
CAS DataBase Reference: 41221 · 41221-47-0(CAS DataBase Reference)
Symbol(GHS): 8 · GHS08
Signal word: Danger
Hazard statements: 317 · H317-H334
Precautionary statements: 261 · P261-P272-P280-P284-P302+P352-P333+P313
Hazard Codes: Xi
Risk Statements: 43 · 43
Safety Statements: 36 · 36/37
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29291000 · 29291000

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (11.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (11.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (11.4%)；Skin Irrit. 2 (11.4%)；Eye Irrit. 2A (11.4%)；Acute Tox. 4 (11.4%)；Resp. Sens. 1 (100%)；STOT SE 3 (11.4%)