3-(carbonochloridoyl)-N,N-dimethylanilinium chloride

• ChemBase ID: 302541
• Molecular Formular: C9H10Cl2NO
• Molecular Mass: 219.0878
• Monoisotopic Mass: 218.01394431
• SMILES: C[N+](C)c1cccc(c1)C(=O)Cl.[Cl-]
• Canonical SMILES: ClC(=O)c1cccc(c1)[N+](C)C.[Cl-]
• InChI: InChI=1S/C9H10ClNO.ClH/c1-11(2)8-5-3-4-7(6-8)9(10)12;/h3-6H,1-2H3;1H
• InChIKey: NUDQPATXNFWFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbonochloridoyl)-N,N-dimethylanilinium chloride
• IUPAC Traditional name: 3-(carbonochloridoyl)-N,N-dimethylanilinium chloride
• Synonyms: 3-Dimethylaminobenzoyl chloride hydrochloride; 3-二甲基氨基苯甲酰氯 盐酸盐

Database IDs

• CAS Number: 117500-61-5
• EC Number: 000-000-0
• MDL Number: MFCD02094023
• Beilstein Number: 2803337

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.267301
• LogD (pH = 7.4): 2.2721403
• Log P: 2.2722023
• Molar Refractivity: 61.8973 cm^3
• Polarizability: 19.192408 Å^3
• Polar Surface Area: 21.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: tech. 90%