3-chloro-N-methylaniline

• ChemBase ID: 86925
• Molecular Formular: C7H8ClN
• Molecular Mass: 141.59812
• Monoisotopic Mass: 141.03452694
• SMILES: N(c1cc(ccc1)Cl)C
• Canonical SMILES: CNc1cccc(c1)Cl
• InChI: InChI=1S/C7H8ClN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3
• InChIKey: WFGYSQDPURFIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-methylaniline
• IUPAC Traditional name: 3-chloro-N-methylaniline
• Synonyms: (3-chlorophenyl)methylamine; N-Methyl-3-chloroaniline; 3-Chloro-N-methylaniline; 3-Chloro-N-methylaniline; N-Methyl-3-chloroaniline; N1-methyl-3-chloroaniline; 3-氯-N-甲基苯胺; N-甲基-3-氯苯胺

Database IDs

• CAS Number: 7006-52-2
• EC Number: 000-000-0
• MDL Number: MFCD00052014
• Beilstein Number: 2802319
• PubChem SID: 24877868; 162074041
• PubChem CID: 138900

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0301626
• LogD (pH = 7.4): 2.0498123
• Log P: 2.0500686
• Molar Refractivity: 41.0566 cm^3
• Polarizability: 15.169566 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 243°C/760mm; 243-244 °C(lit.); 243-244°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Density: 1.156; 1.156 g/mL at 25 °C(lit.); 1.163
• Refractive Index: 1.5830; n20/D 1.5840(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38; 36/37/38
• Safety Statements: 26-28-36/37; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: ClC6H4NHCH3

DETAILS

Sigma Aldrich - 532215

Packaging
5 g in glass bottle