2-aminophenol

• ChemBase ID: 1500
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: Nc1ccccc1O
• Canonical SMILES: Nc1ccccc1O
• InChI: InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
• InChIKey: CDAWCLOXVUBKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminophenol
• IUPAC Traditional name: 2-aminophenol
• Synonyms: 2-amino-1-hydroxybenzene; 2-Aminophenol; 2-Aminophenol; 2-Hydroxyaniline; o-AMINOPHENOL; 邻氨基苯酚; 2-氨基苯酚

Database IDs

• CAS Number: 95-55-6
• EC Number: 202-431-1
• MDL Number: MFCD00007690
• Beilstein Number: 606075
• Merck Index: 14461
• PubChem SID: 24862710; 46507983; 160964959; 24891176
• PubChem CID: 5801
• CHEBI ID: 18112
• CHEMBL: 28319
• Chemspider ID: 5596
• DrugBank ID: DB01726
• KEGG ID: C01987
• Unique Ingredient Identifier: 23RH73DZ65
• Wikipedia Title: 2-Aminophenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.349432
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7979417
• LogD (pH = 7.4): 0.83962935
• Log P: 0.84075457
• Molar Refractivity: 32.7393 cm^3
• Polarizability: 12.071578 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.35
• LOG S: 0.02
• Solubility (Water): 1.16e+02 g/l

PROPERTIES

Physical Property

• Solubility: 20 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; slightly soluble in cold water, soluble in hot water
• Apperance: White orthorhombic pyramidal needles
• Melting Point: 170-175 °C; 170-175 °C(lit.); 170-175°C; 173°C; 173-177°C; 174 °C; 174-176 °C
• Boiling Point: 150°C/11mm
• Flash Point: >175°C(347°F); 168 °C; 168°C; 334.4 °F
• Density: 1.328; 1.328 g/cm3
• Hydrophobicity(logP): 0.62 [HANSCH,C ET AL. (1995)]

Safety Information

• Storage Warning: Toxic/Mutagenic/Harmful/Light Sensitive/Store under Argon
• RTECS: SJ4950000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2512; UN2512
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/22-68; R:20/22-40
• Safety Statements: 28-36/37; S:28-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332-H341; H341-H302-H332
• GHS Precautionary statements: P280H-P302+P352; P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2512 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC); ≥99.0% (NT); 97%; 98%; 99%
• Grade: PESTANAL®, analytical standard; puriss.; purum
• Linear Formula: H2NC6H4OH

DETAILS

DrugBank - DB01726

Drug information: experimental

Sigma Aldrich - A71301

Packaging
5, 100, 500 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A71301.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 36683

Legal Information
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