4-amino-2,5-dimethylphenol

• ChemBase ID: 145547
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: Cc1cc(c(cc1O)C)N
• Canonical SMILES: Cc1cc(O)c(cc1N)C
• InChI: InChI=1S/C8H11NO/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,9H2,1-2H3
• InChIKey: JSWVCUXQICMATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,5-dimethylphenol
• IUPAC Traditional name: 4-amino-2,5-dimethylphenol
• Synonyms: 4-Amino-2,5-dimethylphenol; 4-Amino-2,5-xylenol; 4-Amino-2,5-dimethylphenol; 4-氨基-2,5-二甲酚; 4-氨基-2,5-二甲基苯酚

Database IDs

• CAS Number: 3096-71-7
• EC Number: 221-449-0
• MDL Number: MFCD00007873
• PubChem SID: 24847729; 162239752
• PubChem CID: 76544

CALCULATED PROPERTIES

• Acid pKa: 10.842368
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5435282
• LogD (pH = 7.4): 1.8613176
• Log P: 1.8675973
• Molar Refractivity: 42.8217 cm^3
• Polarizability: 15.600443 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow solid
• Melting Point: 242-243 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Grade: technical grade
• Linear Formula: H2NC6H2(CH3)2OH

DETAILS

Sigma Aldrich - 126497

Packaging
5, 10 g in glass bottle