3-isocyanatobenzoyl chloride

• ChemBase ID: 148484
• Molecular Formular: C8H4ClNO2
• Molecular Mass: 181.57586
• Monoisotopic Mass: 180.99305605
• SMILES: c1cc(cc(c1)N=C=O)C(=O)Cl
• Canonical SMILES: O=C=Nc1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C8H4ClNO2/c9-8(12)6-2-1-3-7(4-6)10-5-11/h1-4H
• InChIKey: WBLVOWAHPPPNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanatobenzoyl chloride
• IUPAC Traditional name: 3-isocyanatobenzoyl chloride
• Synonyms: 3-Isocyanatobenzoyl chloride; 3-异氰氧基苯甲酰氯

Database IDs

• CAS Number: 5180-79-0
• MDL Number: MFCD00013864
• Beilstein Number: 2090273
• PubChem SID: 162242659; 24871519
• PubChem CID: 5214895

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: 16.46414 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91 °C/3 mmHg(lit.); 91°C/3mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.333; 1.333 g/mL at 25 °C(lit.)
• Refractive Index: 1.5790; n20/D 1.5803(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2922; UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 20/21/22-34; 20/22-34-42
• Safety Statements: 23-26-36/37/39-45; 26-27-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H334-H314-H318; H302-H312-H314-H332
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: OCNC6H4COCl

DETAILS

Sigma Aldrich - 478504

Packaging
1, 5 g in glass bottle