4-aminobenzene-1,3-diol hydrochloride

• ChemBase ID: 146794
• Molecular Formular: C6H8ClNO2
• Molecular Mass: 161.58622
• Monoisotopic Mass: 161.02435618
• SMILES: c1cc(c(cc1O)O)N.Cl
• Canonical SMILES: Oc1ccc(c(c1)O)N.Cl
• InChI: InChI=1S/C6H7NO2.ClH/c7-5-2-1-4(8)3-6(5)9;/h1-3,8-9H,7H2;1H
• InChIKey: LLJMPRKYLLJAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobenzene-1,3-diol hydrochloride
• IUPAC Traditional name: 4-aminobenzene-1,3-diol hydrochloride
• Synonyms: 2,4-Dihydroxyaniline hydrochloride; 4-Aminoresorcinol hydrochloride; 2,4-二羟基苯胺 盐酸盐; 4-氨基间苯二酚 盐酸盐

Database IDs

• CAS Number: 34781-86-7
• MDL Number: MFCD00012963
• PubChem SID: 24850026; 162240986
• PubChem CID: 13408822

CALCULATED PROPERTIES

• Acid pKa: 10.042026
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.2798403
• LogD (pH = 7.4): 0.53120893
• Log P: 0.53718925
• Molar Refractivity: 34.7202 cm^3
• Polarizability: 12.691601 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 96%
• Linear Formula: H2NC6H3-1,3-(OH)2 · HCl

DETAILS

Sigma Aldrich - 163171

Packaging
1, 5 g in glass bottle