(2-aminophenyl)methanol

• ChemBase ID: 2761
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: Nc1ccccc1CO
• Canonical SMILES: OCc1ccccc1N
• InChI: InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2
• InChIKey: VYFOAVADNIHPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminophenyl)methanol
• IUPAC Traditional name: isatoic anhydride
• Synonyms: Isatoic Anhydride; (2-Aminophenyl)methanol; 2-(Hydroxymethyl)aniline; (2-Aminophenyl)methanol; 2-Aminobenzyl alcohol; 2-Aminobenzyl alcohol; 2-氨基苄醇; 2-氨基苯甲醇; 2-氨基苄醇

Database IDs

• CAS Number: 881189-65-7; 5344-90-1
• EC Number: 226-293-7
• MDL Number: MFCD00007749
• Beilstein Number: 1072211
• PubChem SID: 160966209; 24847510; 46507435; 24846008
• PubChem CID: 21439

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988885
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3721612
• LogD (pH = 7.4): 0.3769092
• Log P: 0.37697008
• Molar Refractivity: 37.5743 cm^3
• Polarizability: 13.923226 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.13
• LOG S: -0.43
• Solubility (Water): 4.62e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 81-83 °C; 81-83 °C(lit.); 81-84°C; 81-84°C
• Boiling Point: 160°C/10mm; 160°C/10mm; 162 °C/15 mmHg(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• RTECS: DN3155000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: H2NC6H4CH2OH

DETAILS

DrugBank - DB03058

Drug information: experimental

Sigma Aldrich - 122831

Packaging
10, 25 g in glass bottle