methyl 4-isocyanatobenzoate

• ChemBase ID: 27595
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: C(=Nc1ccc(C(=O)OC)cc1)=O
• Canonical SMILES: O=C=Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C9H7NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-5H,1H3
• InChIKey: FQDDBYGPHUUTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-isocyanatobenzoate
• IUPAC Traditional name: methyl 4-isocyanatobenzoate
• Synonyms: Methyl 4-isocyanatobenzoate; Methyl 4-isocyanatobenzoate; 4-异氰酰基苯甲酸甲酯

Database IDs

• CAS Number: 23138-53-6
• MDL Number: MFCD01863690
• PubChem SID: 24873592; 160990902
• PubChem CID: 280454

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: 17.101118 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: OCNC6H4CO2CH3

DETAILS

Sigma Aldrich - 511935

Packaging
5 g in glass bottle