(3-amino-2-methylphenyl)methanol

• ChemBase ID: 148327
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: Cc1c(cccc1N)CO
• Canonical SMILES: OCc1cccc(c1C)N
• InChI: InChI=1S/C8H11NO/c1-6-7(5-10)3-2-4-8(6)9/h2-4,10H,5,9H2,1H3
• InChIKey: UVYZMJMDIMWDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-2-methylphenyl)methanol
• IUPAC Traditional name: (3-amino-2-methylphenyl)methanol
• Synonyms: 3-Amino-2-methylbenzyl alcohol; 3-氨基-2-甲基苯甲醇

Database IDs

• CAS Number: 83647-42-1
• MDL Number: MFCD00075028
• PubChem SID: 24860064; 162242503
• PubChem CID: 577175

CALCULATED PROPERTIES

• Acid pKa: 15.132213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8725425
• LogD (pH = 7.4): 0.8901621
• Log P: 0.89039147
• Molar Refractivity: 42.6155 cm^3
• Polarizability: 15.688636 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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(CH3)CH2OH

DETAILS

Sigma Aldrich - 334200

Packaging
1, 10, 50 g in glass bottle