2,4-dichloro-N-methylaniline

• ChemBase ID: 86923
• Molecular Formular: C7H7Cl2N
• Molecular Mass: 176.04318
• Monoisotopic Mass: 174.99555459
• SMILES: N(c1ccc(cc1Cl)Cl)C
• Canonical SMILES: CNc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H7Cl2N/c1-10-7-3-2-5(8)4-6(7)9/h2-4,10H,1H3
• InChIKey: DDBLVMDBBKQXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-N-methylaniline
• IUPAC Traditional name: 2,4-dichloro-N-methylaniline
• Synonyms: N1-methyl-2,4-dichloroaniline; 2,4-Dichloro-N-methylaniline; 2,4-Dichloro-N-methylaniline; 2,4-二氯-N-甲基苯胺

Database IDs

• CAS Number: 35113-88-3
• MDL Number: MFCD00052853
• PubChem SID: 24882366; 162074039
• PubChem CID: 2800935

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6518173
• LogD (pH = 7.4): 2.6540842
• Log P: 2.6541133
• Molar Refractivity: 45.8614 cm^3
• Polarizability: 17.061121 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-41-43-52/53
• Safety Statements: 26-37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H318
• GHS Precautionary statements: P280-P301 + P310-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 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H7Cl2N

DETAILS

Sigma Aldrich - 630950

Packaging
1, 5 g in glass bottle