1-(4-aminophenyl)ethan-1-ol

• ChemBase ID: 34832
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1(ccc(N)cc1)C(O)C
• Canonical SMILES: CC(c1ccc(cc1)N)O
• InChI: InChI=1S/C8H11NO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,9H2,1H3
• InChIKey: JDEYBJHOTWGYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(4-aminophenyl)ethanol
• Synonyms: 1-(4-Aminophenyl)ethanol; 4-Amino-α-methylbenzyl alcohol; 4-(1-Hydroxyethyl)aniline; 1-(4-Aminophenyl)ethanol; 4-Amino-alpha-methylbenzyl alcohol; 4-(1-Hydroxyethyl)aniline; 1-(4-Aminophenyl)ethanol; 1-(4-氨苯基)乙醇; 4-氨基-α-甲基苄醇; 对氨基苯基乙醇; 1-(4-氨苯基)乙醇

Database IDs

• CAS Number: 14572-89-5
• EC Number: 238-613-2
• MDL Number: MFCD00014781
• Beilstein Number: 2828328
• PubChem SID: 24878730; 160998139
• PubChem CID: 85753

CALCULATED PROPERTIES

• Acid pKa: 14.922462
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.76309186
• LogD (pH = 7.4): 0.793148
• Log P: 0.7935451
• Molar Refractivity: 41.9931 cm^3
• Polarizability: 15.766248 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-72°C; 70-74 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• 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+%; 97%; 98%
• Linear Formula: H2NC6H4CH(CH3)OH

DETAILS

Sigma Aldrich - 544388

Packaging
5 g in glass bottle