2-amino-3-(4-chlorophenyl)propan-1-ol

• ChemBase ID: 145049
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1cc(ccc1CC(CO)N)Cl
• Canonical SMILES: OCC(Cc1ccc(cc1)Cl)N
• InChI: InChI=1S/C9H12ClNO/c10-8-3-1-7(2-4-8)5-9(11)6-12/h1-4,9,12H,5-6,11H2
• InChIKey: RPHQMRWKOPBZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-chlorophenyl)propan-1-ol
• IUPAC Traditional name: 2-amino-3-(4-chlorophenyl)propan-1-ol
• Synonyms: (±)-2-(p-Chlorophenyl)-1-[hydroxymethyl)ethylamine; 2-Amino-3-(4-chlorophenyl)-1-propanol; DL-4-Chlorophenylalaninol; 2-AMino-3-(4-chlorophenyl)propan-1-ol; (±)-2-(对氯苯基)-1-(羟甲基)乙胺; 2-氨基-3-(4-氯苯基)-1-丙醇; DL-4-氯苯丙氨醇

Database IDs

• CAS Number: 35373-63-8
• EC Number: 252-533-5
• MDL Number: MFCD00004733
• PubChem SID: 162239259; 24851472
• PubChem CID: 548289

CALCULATED PROPERTIES

• Acid pKa: 15.116402
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6164546
• LogD (pH = 7.4): -0.6044207
• Log P: 1.3613852
• Molar Refractivity: 50.0537 cm^3
• Polarizability: 19.7794 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 96%; 98%
• Linear Formula: ClC6H4CH2CH(NH2)CH2OH

DETAILS

Sigma Aldrich - 191175

Packaging
1 g in glass bottle