N,N-diphenylcarbamoyl chloride

• ChemBase ID: 123410
• Molecular Formular: C13H10ClNO
• Molecular Mass: 231.6776
• Monoisotopic Mass: 231.04509163
• SMILES: C(=O)(N(c1ccccc1)c1ccccc1)Cl
• Canonical SMILES: ClC(=O)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C13H10ClNO/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
• InChIKey: XNBKKRFABABBPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diphenylcarbamoyl chloride
• IUPAC Traditional name: diphenylcarbamyl chloride
• Synonyms: diphenylcarbamic chloride; Diphenylcarbamyl chloride; N,N-diphenylcarbamoyl chloride; Chloroformic acid diphenylamide; Diphenylcarbamoyl chloride; 二苯甲氨酰氯; 二苯氨基甲酰氯

Database IDs

• CAS Number: 83-01-2
• EC Number: 201-450-2
• MDL Number: MFCD00000633
• Beilstein Number: 515312
• PubChem SID: 24866819; 24849357; 162217763
• PubChem CID: 65741

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7397075
• LogD (pH = 7.4): 3.7397075
• Log P: 3.7397075
• Molar Refractivity: 64.5275 cm^3
• Polarizability: 24.799582 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C; 82-86°C; 83-85 °C
• Hydrophobicity(logP): 3.361

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: EY5065000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-43
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: ≥98.0% (AT); 95%; 98%
• Grade: purum
• Linear Formula: (C6H5)2NCOCl

DETAILS

Sigma Aldrich - 153591

Packaging
25 g in poly bottle