4-chloro-N-methylaniline

• ChemBase ID: 146750
• Molecular Formular: C7H8ClN
• Molecular Mass: 141.59812
• Monoisotopic Mass: 141.03452694
• SMILES: CNc1ccc(cc1)Cl
• Canonical SMILES: CNc1ccc(cc1)Cl
• InChI: InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
• InChIKey: XCEYKKJMLOFDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-methylaniline
• IUPAC Traditional name: 4-chlor-N-methylanilin
• Synonyms: 4-Chloro-N-methylaniline; N-Methyl-2-chloroaniline; 4-氯-N-甲基苯胺

Database IDs

• CAS Number: 932-96-7
• EC Number: 213-262-8
• MDL Number: MFCD00000614
• Beilstein Number: 2205846
• PubChem SID: 24852631; 162240942
• PubChem CID: 70272

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.020698
• LogD (pH = 7.4): 2.0496862
• Log P: 2.0500686
• Molar Refractivity: 41.0566 cm^3
• Polarizability: 15.157112 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 238-240°C; 239 °C(lit.)
• Flash Point: >100°C(212°F); 125.6 °F; 52 °C
• Density: 1.169; 1.169 g/mL at 25 °C(lit.)
• Refractive Index: 1.5840; n20/D 1.584(lit.)

Safety Information

• RTECS: CX9857900
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1993; UN2810
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; III
• Risk Statements: 10-36/37; 20/21/22-33-36/38
• Safety Statements: 16-26; 26-28-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H318-H335-H412; H331-H302-H312-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 210358

Packaging
10 g in glass bottle