3-cyanobenzoyl chloride

• ChemBase ID: 89533
• Molecular Formular: C8H4ClNO
• Molecular Mass: 165.57646
• Monoisotopic Mass: 164.99814143
• SMILES: N#Cc1cc(ccc1)C(=O)Cl
• Canonical SMILES: N#Cc1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C8H4ClNO/c9-8(11)7-3-1-2-6(4-7)5-10/h1-4H
• InChIKey: RPESZQVUWMFBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyanobenzoyl chloride
• IUPAC Traditional name: 3-cyanobenzoyl chloride
• Synonyms: 3-(Chlorocarbonyl)benzonitrile; 3-Cyanobenzoyl chloride; 3-Cyanobenzoyl chloride; 3-氰基苯甲酰氯

Database IDs

• CAS Number: 1711-11-1
• MDL Number: MFCD00011545
• PubChem SID: 162076413; 24858260
• PubChem CID: 308483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0202546
• LogD (pH = 7.4): 2.0202546
• Log P: 2.0202546
• Molar Refractivity: 42.8943 cm^3
• Polarizability: 15.927142 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44 °C(lit.); 42-44°C
• Boiling Point: 125-129 °C/11 mmHg(lit.); 125-129°C/11mm
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: Toxic/Corrosive/Moisture Sensitive/Store under Argon
• 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
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: 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: 99%
• Linear Formula: NCC6H4COCl

DETAILS

Sigma Aldrich - 302538

Packaging
1, 5 g in glass bottle