methyl 3-isocyanatobenzoate

• ChemBase ID: 100982
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: C(=Nc1cc(C(=O)OC)ccc1)=O
• Canonical SMILES: O=C=Nc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C9H7NO3/c1-13-9(12)7-3-2-4-8(5-7)10-6-11/h2-5H,1H3
• InChIKey: WBGWGERFPSYHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-isocyanatobenzoate
• IUPAC Traditional name: methyl 3-isocyanatobenzoate
• Synonyms: Methyl 3-isocyanatobenzoate; methyl 3-isocyanatobenzoate; 3-(Carbomethoxy)phenyl isocyanate; Methyl 3-isocyanatobenzoate; 3-(Methoxycarbonyl)phenyl isocyanate; 3-(甲氧基羰基)异氰酸苯酯

Database IDs

• CAS Number: 41221-47-0
• EC Number: 000-000-0
• MDL Number: MFCD00037077
• PubChem SID: 24871589; 162087246
• PubChem CID: 2733366

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8862784
• LogD (pH = 7.4): 1.8862784
• Log P: 1.8862784
• Molar Refractivity: 47.1553 cm^3
• Polarizability: 17.100994 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38 °C(lit.); 35-38°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38-42; 43
• Safety Statements: 22-26-36/37-45; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H331-H302-H315-H319-H335-H334; H334
• GHS Precautionary statements: P261-P342 + P311; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: OCNC6H4CO2CH3

DETAILS

Sigma Aldrich - 478997

Packaging
1, 5 g in glass bottle