3,4-dichloro-N-methylaniline

• ChemBase ID: 86922
• Molecular Formular: C7H7Cl2N
• Molecular Mass: 176.04318
• Monoisotopic Mass: 174.99555459
• SMILES: Clc1c(ccc(c1)NC)Cl
• Canonical SMILES: CNc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H7Cl2N/c1-10-5-2-3-6(8)7(9)4-5/h2-4,10H,1H3
• InChIKey: DUSNCFKVMGTTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-N-methylaniline
• IUPAC Traditional name: 3,4-dichloro-N-methylaniline
• Synonyms: N1-Methyl-3,4-dichloroaniline; 3,4-Dichloro-N-methylaniline; 3,4-二氯-N-甲基苯胺

Database IDs

• CAS Number: 40750-59-2
• MDL Number: MFCD00052850
• Beilstein Number: 2962410
• PubChem SID: 162074038; 24880490
• PubChem CID: 2800931

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6408923
• LogD (pH = 7.4): 2.6539443
• Log P: 2.6541133
• Molar Refractivity: 45.8614 cm^3
• Polarizability: 17.08538 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-152 °C/15 mmHg(lit.); 150-152°C/15mm
• Density: 1.379 g/mL at 25 °C(lit.)
• Refractive Index: 1.6010; n20/D 1.602(lit.)

Safety Information

• 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; 36/37/38
• Safety Statements: 23-36/37; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312
• GHS Precautionary statements: P261-P280-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: Cl2C6H3NHCH3

DETAILS

Sigma Aldrich - 569267

Packaging
1, 5 g in glass bottle