Methyl 4-isocyanatobenzoate

HCID 280454

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Basic information

CAS: 23138-53-6
Standard SMILES: COC(=O)c1ccc(N=C=O)cc1
InChIKey: FQDDBYGPHUUTRN-UHFFFAOYSA-N
Molecular formula: C9H7NO3
Average molar mass: 177.159 g/mol
Monoisotopic mass: 177.04259308

Names & identifiers

Preferred name: Methyl 4-isocyanatobenzoate
IUPAC: Methyl 4-isocyanatobenzoate
English name: Methyl 4-isocyanatobenzoate 98
Molecular formula: C9H7NO3
Molecular weight: 177.16

Names & synonyms

Methyl 4-isocyanatobenzoateMETHYL 4-ISOCYANATOBENMethyl 4-isocyanatobenzoate 98Methyl 4-isocyanatobenzoate 98%4-Methoxycarbonyphenyl isocyanate4-isocyanatobenzoic acid methyl esterBenzoic acid, 4-isocyanato-, Methyl estermethyl 4-isocyanatobenzoate(SALTDATA: FREE)

Database identifiers

CAS: 23138-53-6
PubChem CID: 280454
DTXSID: DTXSID30299687
EC Number: 627-644-0
Nikkaji: J529.554H

Properties

Physicochemical properties

Melting point: 50 · 50-52 °C (lit.)
Boiling point: 122 · 122-124 °C(Press: 11 Torr)
Density: 1.15 · 1.15±0.1 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
InChI: 1S/C9H7NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-5H,1H3
InChIKey: FQDDBYGPHUUTRN-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(cc1)N=C=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H315-H317-H319-H334-H335
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 22 · 22-26-36
RIDADR: 3335 · UN 3335
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2929100090 · 2929100090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: UN 3335
hs_code: 2929100090
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 22-26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
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: P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338

Chemistry & industry

Applications

UsesMethyl 4-isocyanatobenzoate may be used in the preparation of benzimidazole-1-carboxamide-[N-(4-methylbenzoate)] 2-methylcarbamate. This compound shows significant antitumor potency against the prostate cancer cells.

General DescriptionMethyl 4-isocyanatobenzoate is an organic building block containing an isocyanate group.