4-amino-3-methylphenol

• ChemBase ID: 69921
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: c1(cc(c(cc1)N)C)O
• Canonical SMILES: Oc1ccc(c(c1)C)N
• InChI: InChI=1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3
• InChIKey: QGNGOGOOPUYKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2835-99-6
• EC Number: 220-621-2
• MDL Number: MFCD00007871
• Beilstein Number: 2078803
• PubChem SID: 24846159; 24848689; 162035646
• PubChem CID: 17819

CALCULATED PROPERTIES

• Acid pKa: 10.508824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1329203
• LogD (pH = 7.4): 1.3501251
• Log P: 1.3541759
• Molar Refractivity: 37.7805 cm^3
• Polarizability: 13.834618 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-179 °C(lit.); 176-179°C; 177-179 °C
• Hydrophobicity(logP): 0.697

Safety Information

• Storage Warning: IRRITANT
• RTECS: GO6826000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-36/37/38; 22-36/37/38-50
• Safety Statements: 26-36/37-57; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335-H400; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 95%; 95+%; 97%; 98%
• Grade: purum
• Linear Formula: H2NC6H3(CH3)OH

DETAILS

Sigma Aldrich - 144894

Packaging
5, 25 g in glass bottle