(2,4-dichloro-6-methylphenyl)methanamine

• ChemBase ID: 86933
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: Clc1cc(cc(c1CN)C)Cl
• Canonical SMILES: NCc1c(C)cc(cc1Cl)Cl
• InChI: InChI=1S/C8H9Cl2N/c1-5-2-6(9)3-8(10)7(5)4-11/h2-3H,4,11H2,1H3
• InChIKey: QISTWSMZJRTDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dichloro-6-methylphenyl)methanamine
• IUPAC Traditional name: (2,4-dichloro-6-methylphenyl)methanamine
• Synonyms: (2,4-Dichloro-6-methylphenyl)methylamine; 2-(Aminomethyl)-3,5-dichlorotoluene; 2,4-Dichloro-6-methylbenzylamine; 2,4-Dichloro-6-methylbenzylamine; 2,4-二氯-6-甲基苄胺

Database IDs

• CAS Number: 150517-76-3
• EC Number: 000-000-0
• MDL Number: MFCD00052913
• Beilstein Number: 8615227
• PubChem SID: 162074049
• PubChem CID: 2800971

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.121605724
• LogD (pH = 7.4): 1.0708106
• Log P: 2.820525
• Molar Refractivity: 49.1822 cm^3
• Polarizability: 19.200485 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56°C

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98+%; TECH