CAS 1793-07-3 Methyl 2-isocyanatobenzoate (HCID 519494)

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Basic information

CAS: 1793-07-3
Standard SMILES: COC(=O)c1ccccc1N=C=O
InChIKey: ATFKBWNEVZUSKC-UHFFFAOYSA-N
Molecular formula: C9H7NO3
Average molar mass: 177.16 g/mol
Monoisotopic mass: 177.04259308

Names & identifiers

Preferred name: Methyl 2-isocyanatobenzoate
IUPAC: methyl 2-isocyanatobenzoate
English name: 2-(METHOXYCARBONYL)PHENYL ISOCYANATE
Molecular formula: C9H7NO3
Molecular weight: 177.16

Names & synonyms

Methyl 2-isocyanatobenzoate1793-07-3DTXSID50334044RefChem:814485DTXCID60285134627-856-32-(Methoxycarbonyl)phenylisocyanate2-(Methoxycarbonyl)Phenyl IsocyanateBenzoic acid, 2-isocyanato-, methyl ester2-Carbomethoxyphenyl isocyanateMFCD000138482-Methoxycarbonylphenyl isocyanate

Show more names

Methyl 2-isocyanatobenzoate 97%2-Isocyanatobenzoic acid methyl esterMethyl 2-isocyanatobenzoateMethyl 2-isocyanatobenzoate2-(Carbomethoxy)phenyl isocyanate~Methyl 2-isocyanatobenzoate

methyl 2 isocyanatobenzoate2-carbomethoxyphenylisocyanateSCHEMBL9221652-methoxycarbonyl phenylisocyanateBBL037659GEO-01860AKOS005171094EN300-145927

Database identifiers

CAS: 1793-07-3
PubChem CID: 519494
DTXSID: DTXSID50334044
EC Number: 627-856-3
Nikkaji: J410.605I

Properties

Computed structural properties

XLogP: 2.6
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: 45 · 45-49 °C (lit.)
Boiling point: 101 °C/2 · 101 °C/2 mmHg (lit.)
Density: 1.15 · 1.15±0.1 g/cm3 (20 ºC 760 Torr)
refractive index: 1.52 · 1.5200 (estimate)
Flash point: 145 · 145-146°C/16mm
form: Solid or Crystalline Solid
color: White to off-white
Water Solubility: Hydrolyzes in water.
Sensitive: Moisture Sensitive
BRN: 1241370 · 1241370
InChI: 1S/C9H7NO3/c1-13-9(12)7-4-2-3-5-8(7)10-6-11/h2-5H,1H3
InChIKey: ATFKBWNEVZUSKC-UHFFFAOYSA-N
SMILES: COC(=O)c1ccccc1N=C=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 2811
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn,Xi
safety_code: 26-27-37/39
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H317-H319-H334-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements

Chemistry & industry

Applications

UsesMethyl 2-isocyanatobenzoate may be used for the following syntheses:3H-quinazolin-4-onesA1120, a high affinity (Ki = 8.3nM) non-retinoid ligand for the Retinol-binding proteintrans- and cis-N-phenyl-N′-(4-phenoxy)cyclohexylureas