3-aminophenol

• ChemBase ID: 78007
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: Oc1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)O
• InChI: InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2
• InChIKey: CWLKGDAVCFYWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminophenol
• IUPAC Traditional name: m-aminophenol
• Synonyms: m-Aminophenol; m-Hydroxyaniline; m-AMINOPHENOL; 3-Hydroxyaniline; 1-Amino-3-hydroxybenzene; 3-Aminophenol; 3-Aminophenol; 3-氨基苯酚; 间氨基苯酚

Database IDs

• CAS Number: 591-27-5
• EC Number: 209-711-2
• MDL Number: MFCD00007786
• Beilstein Number: 636059
• Merck Index: 14460
• PubChem SID: 24846252; 162042843; 24862712; 24846518
• PubChem CID: 11568
• CHEBI ID: 28924
• CHEMBL: 269755
• Chemspider ID: 11080
• KEGG ID: C05058
• Unique Ingredient Identifier: L3WTS6QT82
• Wikipedia Title: 3-Aminophenol

CALCULATED PROPERTIES

• Acid pKa: 9.821309
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.82677907
• LogD (pH = 7.4): 0.83893853
• Log P: 0.84075457
• Molar Refractivity: 32.7393 cm^3
• Polarizability: 12.070669 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124 °C; 120-124 °C(lit.); 120-124°C; 122-126°C; 124-126°C
• Boiling Point: 164 °C at 11 mmHg; 164 °C/11 mmHg(lit.); 164°C; 164°C/11mm; 164°C/11mm
• Flash Point: 178°C(352°F)
• Density: 0.99

Safety Information

• Storage Warning: Toxic/Harmful
• RTECS: SJ4900000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2512; UN2512
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/22-51/53; R:20/22-51/53; R20/22 R51/53
• Safety Statements: 28-61; S:28-61; S28 S61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332-H411; H302-H332-H411-H401
• GHS Precautionary statements: P273; P273-P302+P352
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2512 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC); ≥98.0% (T); 95+%; 98%; 98+%
• Grade: PESTANAL®, analytical standard; purum
• Linear Formula: H2NC6H4OH

DETAILS

MP Biomedicals - 05204165

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 100242

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - 36684

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH