N-phenylbenzenecarbonimidoyl chloride

• ChemBase ID: 142610
• Molecular Formular: C13H10ClN
• Molecular Mass: 215.6782
• Monoisotopic Mass: 215.05017701
• SMILES: c1ccc(cc1)/C(=N/c1ccccc1)/Cl
• Canonical SMILES: Cl/C(=N\c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C13H10ClN/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H
• InChIKey: WFOFSUPMQDLYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylbenzenecarbonimidoyl chloride
• IUPAC Traditional name: N-phenylbenzenecarbonimidoyl chloride
• Synonyms: N-(α-Chlorobenzylidene)aniline; N-Phenylbenzimidoyl chloride; N-(α-氯苯亚甲基)苯胺; N-苯基亚胺苄基氯

Database IDs

• CAS Number: 4903-36-0
• Beilstein Number: 511861
• PubChem SID: 162236836
• PubChem CID: 264587

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3259134
• LogD (pH = 7.4): 4.325917
• Log P: 4.325917
• Molar Refractivity: 65.9183 cm^3
• Polarizability: 24.30301 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-43 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥94.5% (GC); 95%
• Empirical Formula (Hill Notation): C13H10ClN

DETAILS

Sigma Aldrich - 689971

Packaging
1, 5 g in glass bottle