3-chloro-N,N-dimethylaniline

• ChemBase ID: 86255
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: N(c1cc(ccc1)Cl)(C)C
• Canonical SMILES: Clc1cccc(c1)N(C)C
• InChI: InChI=1S/C8H10ClN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3
• InChIKey: CHHCCYVOJBBCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N,N-dimethylaniline
• IUPAC Traditional name: 3-chloro-N,N-dimethylaniline
• Synonyms: 3-CHLORO-N,N-DIMETHYLANILINE; 3-Chloro-N,N-dimethylaniline; N1,N1-dimethyl-3-chloroaniline; 3-氯-N,N-二甲基苯胺

Database IDs

• CAS Number: 6848-13-1
• EC Number: 229-935-4
• MDL Number: MFCD00018456
• Beilstein Number: 2206152
• PubChem SID: 162073371
• PubChem CID: 23285

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6839335
• LogD (pH = 7.4): 2.6853168
• Log P: 2.6853344
• Molar Refractivity: 45.2914 cm^3
• Polarizability: 17.01039 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 230-232°C
• Refractive Index: 1.5760

Safety Information

• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 23-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05211254

MP Biomedicals Rare Chemical collection