(3-aminophenyl)methanol

• ChemBase ID: 70301
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: C(O)c1cc(ccc1)N
• Canonical SMILES: OCc1cccc(c1)N
• InChI: InChI=1S/C7H9NO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5,8H2
• InChIKey: OJZQOQNSUZLSMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminophenyl)methanol
• IUPAC Traditional name: (3-aminophenyl)methanol
• Synonyms: 3-Amniobenzyl alcohol; 3-Aminobenzyl alcohol; (3-aminophenyl)methanol; 3-(Hydroxymethyl)aniline; (3-Aminophenyl)methanol; 3-Aminobenzyl alcohol; 3-氨基苄醇; 3-氨基苯甲醇

Database IDs

• CAS Number: 1877-77-6
• EC Number: 217-514-8
• MDL Number: MFCD00007817
• Beilstein Number: 2205844
• PubChem SID: 162036024; 24846009; 24851484
• PubChem CID: 80293

CALCULATED PROPERTIES

• Acid pKa: 15.115996
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.35430697
• LogD (pH = 7.4): 0.37667722
• Log P: 0.37697008
• Molar Refractivity: 37.5743 cm^3
• Polarizability: 13.922902 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-95°C; 92-95 °C; 92-95 °C(lit.); 92-95°C; 93 - 95°C
• Hydrophobicity(logP): -0.123

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• RTECS: DN3154450
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (NT); 95%; 95+%; 97%; 98%; 98+%
• Grade: purum
• Linear Formula: H2NC6H4CH2OH

DETAILS

Sigma Aldrich - 191396

Packaging
10, 25 g in glass bottle