(5-amino-2-chlorophenyl)methanol

• ChemBase ID: 139604
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1cc(c(cc1N)CO)Cl
• Canonical SMILES: OCc1cc(N)ccc1Cl
• InChI: InChI=1S/C7H8ClNO/c8-7-2-1-6(9)3-5(7)4-10/h1-3,10H,4,9H2
• InChIKey: LURSRRLUCSSCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-amino-2-chlorophenyl)methanol
• IUPAC Traditional name: (5-amino-2-chlorophenyl)methanol
• Synonyms: 5-Amino-2-chlorobenzyl alcohol; 5-氨基-2-氯苯甲醇

Database IDs

• CAS Number: 89951-56-4
• MDL Number: MFCD05664329
• PubChem SID: 162233852; 24881565
• PubChem CID: 13567962

CALCULATED PROPERTIES

• Acid pKa: 14.836536
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.97825664
• LogD (pH = 7.4): 0.9809799
• Log P: 0.9810148
• Molar Refractivity: 42.3791 cm^3
• Polarizability: 15.796711 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-123 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H2NC6H3(Cl)CH2OH

DETAILS

Sigma Aldrich - 595276

Packaging
1, 5 g in glass bottle