5-amino-2-methylphenol

• ChemBase ID: 69782
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: c1(c(ccc(c1)N)C)O
• Canonical SMILES: Nc1ccc(c(c1)O)C
• InChI: InChI=1S/C7H9NO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,8H2,1H3
• InChIKey: DBFYESDCPWWCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methylphenol
• IUPAC Traditional name: 5-amino-o-cresol
• Synonyms: 3-Hydroxy-4-methylaniline; 4-Amino-2-hydroxytoluene; 5-Amino-o-cresol; 5-Amino-2-methylphenol; 4-Amino-2-hydroxytoluene; 5-Amino-2-methylphenol; 3-羟基-4-甲基苯胺; 4-氨基-2-羟基甲苯; 5-氨基邻甲酚; 5-氨基-2-甲基苯酚

Database IDs

• CAS Number: 2835-95-2
• EC Number: 220-618-6
• MDL Number: MFCD00043922
• Beilstein Number: 2802317
• PubChem SID: 24846160; 24853478; 162035507
• PubChem CID: 17818

CALCULATED PROPERTIES

• Acid pKa: 10.092616
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3146337
• LogD (pH = 7.4): 1.3527744
• Log P: 1.3541759
• Molar Refractivity: 37.7805 cm^3
• Polarizability: 13.83566 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162 °C(lit.); 160-162°C; 161-165 °C
• Hydrophobicity(logP): 0.697

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: SJ6090000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: ≥98.0% (NT/TLC); 95%; 95+%; 97%
• Grade: purum
• Linear Formula: H2NC6H3(CH3)OH

DETAILS

Sigma Aldrich - 225088

Packaging
5, 25 g in glass bottle