3-amino-2-methylphenol

• ChemBase ID: 78018
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: Oc1c(c(ccc1)N)C
• Canonical SMILES: Cc1c(N)cccc1O
• InChI: InChI=1S/C7H9NO/c1-5-6(8)3-2-4-7(5)9/h2-4,9H,8H2,1H3
• InChIKey: FLROJJGKUKLCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methylphenol
• IUPAC Traditional name: 3-amino-2-methylphenol
• Synonyms: 3-Amino-o-cresol; 3-Amino-2-methylphenol; 3-Amino-2-methylphenol; 3-氨基邻甲酚; 3-氨基-2-甲基苯酚

Database IDs

• CAS Number: 53222-92-7
• EC Number: 258-438-5
• MDL Number: MFCD00007787
• PubChem SID: 162042853; 24853477
• PubChem CID: 104448

CALCULATED PROPERTIES

• Acid pKa: 10.161165
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3414562
• LogD (pH = 7.4): 1.3532645
• Log P: 1.3541759
• Molar Refractivity: 37.7805 cm^3
• Polarizability: 13.836519 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-130 °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: 95%; 98%
• Linear Formula: H2NC6H3(CH3)OH

DETAILS

Sigma Aldrich - 225061

Packaging
1 g in glass bottle