2,4-dichloro-3-methylaniline hydrochloride

• ChemBase ID: 55001
• Molecular Formular: C7H8Cl3N
• Molecular Mass: 212.50412
• Monoisotopic Mass: 210.9722323
• SMILES: c1(c(c(ccc1Cl)N)Cl)C.Cl
• Canonical SMILES: Clc1ccc(c(c1C)Cl)N.Cl
• InChI: InChI=1S/C7H7Cl2N.ClH/c1-4-5(8)2-3-6(10)7(4)9;/h2-3H,10H2,1H3;1H
• InChIKey: IVGZBIIHDPPDST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-methylaniline hydrochloride
• IUPAC Traditional name: 2,4-dichloro-3-methylaniline hydrochloride
• Synonyms: (2,4-Dichloro-3-methylphenyl)amine hydrochloride; (2,4-Dichloro-3-methylphenyl)amine hydrochloride

Database IDs

• CAS Number: 19853-79-3
• MDL Number: MFCD13186332
• PubChem SID: 162059764
• PubChem CID: 53398894

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.865564
• LogD (pH = 7.4): 2.8658273
• Log P: 2.8658307
• Molar Refractivity: 45.4092 cm^3
• Polarizability: 16.985878 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H8Cl3N

DETAILS

Sigma Aldrich - CBR00888

Other Notes
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Legal Information
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