2-amino-3-methylphenol

• ChemBase ID: 90218
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: Oc1cccc(c1N)C
• Canonical SMILES: Nc1c(C)cccc1O
• InChI: InChI=1S/C7H9NO/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,8H2,1H3
• InChIKey: FEDLEBCVFZMHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methylphenol
• IUPAC Traditional name: 2-amino-3-methylphenol
• Synonyms: 2-amino-3-methylphenol; 2-Amino-3-methylphenol; 2-Hydroxy-6-methylaniline; 2-Amino-m-cresol; 2-Amino-3-methylphenol; 2-氨基间甲酚; 2-氨基-3-甲基苯酚

Database IDs

• CAS Number: 2835-97-4
• MDL Number: MFCD00075082
• PubChem SID: 24860396; 162077056
• PubChem CID: 3014138

CALCULATED PROPERTIES

• Acid pKa: 10.46547
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3194097
• LogD (pH = 7.4): 1.3533106
• Log P: 1.3541759
• Molar Refractivity: 37.7805 cm^3
• Polarizability: 13.836684 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-152 °C(lit.); 149-152°C
• Hydrophobicity(logP): 1.067

Safety Information

• Storage Warning: Irritant
• 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%; 95+%; 96%
• Linear Formula: H2NC6H3(CH3)OH

DETAILS

Sigma Aldrich - 336572

Packaging
5, 25 g in glass bottle