1-(3-aminophenyl)ethan-1-ol

• ChemBase ID: 108071
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: CC(O)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(O)C
• InChI: InChI=1S/C8H11NO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,9H2,1H3
• InChIKey: QPKNDHZQPGMLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(3-aminophenyl)ethanol
• Synonyms: 1-(3-Aminophenyl)ethanol; 3-Amino-α-methylbenzyl alcohol; 3-(1-Hydroxyethyl)aniline; 3-Amino-alpha-methylbenzyl alcohol; 3-(1-Hydroxyethyl)aniline; 1-(3-Aminophenyl)ethanol; 1-(3-Aminophenyl)ethanol; m-AMINO-α-PHENYLETHYL ALCOHOL; 1-(3-氨苯基)乙醇; 3-氨基-α-甲基苄醇; 3-(1-羟乙基）苯胺; 1-(3-氨苯基)乙醇

Database IDs

• CAS Number: 2454-37-7
• EC Number: 219-525-3
• MDL Number: MFCD00007798
• Beilstein Number: 2802415
• PubChem SID: 24895511; 162093565
• PubChem CID: 222461

CALCULATED PROPERTIES

• Acid pKa: 14.884417
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.77068543
• LogD (pH = 7.4): 0.7932496
• Log P: 0.7935451
• Molar Refractivity: 41.9931 cm^3
• Polarizability: 15.766298 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-69 °C(lit.); 66-69°C
• Boiling Point: 217°C
• Flash Point: 157°C(314°F)

Safety Information

• RTECS: DN5600000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H303; H315-H319-H332-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3CH(OH)C6H4NH2

DETAILS

MP Biomedicals - 05205968

MP Biomedicals Rare Chemical collection