4-isocyanatobenzoyl chloride

• ChemBase ID: 147096
• Molecular Formular: C8H4ClNO2
• Molecular Mass: 181.57586
• Monoisotopic Mass: 180.99305605
• SMILES: c1cc(ccc1C(=O)Cl)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C8H4ClNO2/c9-8(12)6-1-3-7(4-2-6)10-5-11/h1-4H
• InChIKey: JZXYEMZTQVSTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanatobenzoyl chloride
• IUPAC Traditional name: 4-isocyanatobenzoyl chloride
• Synonyms: 4-Isocyanatobenzoyl chloride; 4-异氰氧基苯甲酰氯

Database IDs

• CAS Number: 3729-21-3
• MDL Number: MFCD00075605
• PubChem SID: 162241287; 24863356
• PubChem CID: 2733323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.073714
• LogD (pH = 7.4): 2.073714
• Log P: 2.073714
• Molar Refractivity: 46.2447 cm^3
• Polarizability: 16.464191 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38 °C(lit.)
• Boiling Point: 54-55 °C/0.07 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.317 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34-36/37-42/43
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H317-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: OCNC6H4COCl

DETAILS

Sigma Aldrich - 375039

Packaging
5 g in glass bottle