1-phenylbutan-2-amine hydrochloride

• ChemBase ID: 140935
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: CCC(Cc1ccccc1)N.Cl
• Canonical SMILES: CCC(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C10H15N.ClH/c1-2-10(11)8-9-6-4-3-5-7-9;/h3-7,10H,2,8,11H2,1H3;1H
• InChIKey: RHTQCQVKUHGGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylbutan-2-amine hydrochloride
• IUPAC Traditional name: phenylisobutylamine hydrochloride
• Synonyms: 1-Phenyl-2-butanamine hydrochloride; 1-苯基-2-丁胺 盐酸盐

Database IDs

• CAS Number: 20735-15-3
• MDL Number: MFCD00274068
• PubChem SID: 162235172
• PubChem CID: 12734921

CALCULATED PROPERTIES

• Log P: 2.326773
• Molar Refractivity: 48.2292 cm^3
• Polarizability: 19.211529 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.69314176
• LogD (pH = 7.4): -0.16898644

PROPERTIES

Physical Property

• Melting Point: 143-144 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C10H15N · HCl