2,5-diaminobenzene-1,4-diol dihydrochloride

• ChemBase ID: 152081
• Molecular Formular: C6H10Cl2N2O2
• Molecular Mass: 213.0618
• Monoisotopic Mass: 212.01193293
• SMILES: c1c(c(cc(c1O)N)O)N.Cl.Cl
• Canonical SMILES: Nc1cc(O)c(cc1O)N.Cl.Cl
• InChI: InChI=1S/C6H8N2O2.2ClH/c7-3-1-5(9)4(8)2-6(3)10;;/h1-2,9-10H,7-8H2;2*1H
• InChIKey: NILKAWPWTYPHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diaminobenzene-1,4-diol dihydrochloride
• IUPAC Traditional name: 2,5-diaminobenzene-1,4-diol dihydrochloride
• Synonyms: 2,5-Diaminohydroquinone dihydrochloride; 2,5-Diamino-1,4-dihydroxybenzene dihydrochloride; 2,5-二氨基-1,4-二羟基苯 二盐酸盐; 2,5-二氨基-1,4-二羟基苯二盐酸盐

Database IDs

• CAS Number: 24171-03-7
• MDL Number: MFCD00239416
• Beilstein Number: 5795549
• PubChem SID: 24859852; 162246226
• PubChem CID: 16212088

CALCULATED PROPERTIES

• Acid pKa: 10.607998
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.795692
• LogD (pH = 7.4): -0.3042618
• Log P: -0.29173672
• Molar Refractivity: 39.4206 cm^3
• Polarizability: 13.85122 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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

Product Information

• Purity: ≥90% (AT); 97%
• Grade: technical
• Empirical Formula (Hill Notation): C6H8N2O2 · 2HCl

DETAILS

Sigma Aldrich - 33040

Caution
may discolor to black-violet on storage
Packaging
1 g in poly tube