3-methyl-4-(propan-2-yl)aniline hydrochloride

• ChemBase ID: 44657
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: c1(c(cc(cc1)N)C)C(C)C.Cl
• Canonical SMILES: Nc1ccc(c(c1)C)C(C)C.Cl
• InChI: InChI=1S/C10H15N.ClH/c1-7(2)10-5-4-9(11)6-8(10)3;/h4-7H,11H2,1-3H3;1H
• InChIKey: VPOAQDSAPBSOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(propan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 4-isopropyl-3-methylaniline hydrochloride
• Synonyms: 4-Isopropyl-3-methylaniline hydrochloride; 4-Isopropyl-m-toluidine hydrochloride; 3-Methyl-4-isopropylaniline hydrochloride; 4-Isopropyl-3-methylaniline hydrochloride; 4-异丙基-3-甲基苯胺盐酸盐

Database IDs

• CAS Number: 4534-11-6
• EC Number: 224-876-0
• MDL Number: MFCD00156562
• PubChem SID: 162049420
• PubChem CID: 2796270

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7669747
• LogD (pH = 7.4): 2.9007442
• Log P: 2.9027505
• Molar Refractivity: 49.9904 cm^3
• Polarizability: 18.720263 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-225°C; 224 - 227 °C; 224-227°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A

Product Information

• Purity: >95%; 95%; 97%
• Salt Data: HCl