(3-amino-4-methylphenyl)methanol

• ChemBase ID: 148640
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: Cc1ccc(cc1N)CO
• Canonical SMILES: OCc1ccc(c(c1)N)C
• InChI: InChI=1S/C8H11NO/c1-6-2-3-7(5-10)4-8(6)9/h2-4,10H,5,9H2,1H3
• InChIKey: BCQKYGYTOHXGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-4-methylphenyl)methanol
• IUPAC Traditional name: (3-amino-4-methylphenyl)methanol
• Synonyms: 3-Amino-4-methylbenzyl alcohol; 5-Methoxy-o-toluidine; 6-Methyl-m-anisidine; 5-Methoxy-2-methylaniline; (3-amino-4-methylphenyl)methanol; 3-氨基-4-甲基苯甲醇

Database IDs

• CAS Number: 50868-72-9; 81863-45-8
• EC Number: 256-816-4
• MDL Number: MFCD00075057; MFCD00075051
• PubChem SID: 24860305; 162242815
• PubChem CID: 586243

CALCULATED PROPERTIES

• Acid pKa: 15.154576
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.87423766
• LogD (pH = 7.4): 0.8901843
• Log P: 0.89039147
• Molar Refractivity: 42.6155 cm^3
• Polarizability: 15.688305 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109 °C(lit.); 108 - 110°C; 43-46°C
• Flash Point: 113°C(235°F)
• Hydrophobicity(logP): 0.326

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-37/39; 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: H2NC6H3(CH3)CH2OH

DETAILS

Sigma Aldrich - 335320

包装
25 g in poly bottle
5 g in glass bottle