2,4-diamino-6-methylphenol dihydrochloride

• ChemBase ID: 156370
• Molecular Formular: C7H12Cl2N2O
• Molecular Mass: 211.08898
• Monoisotopic Mass: 210.03266837
• SMILES: Cc1cc(cc(c1O)N)N.Cl.Cl
• Canonical SMILES: Nc1cc(C)c(c(c1)N)O.Cl.Cl
• InChI: InChI=1S/C7H10N2O.2ClH/c1-4-2-5(8)3-6(9)7(4)10;;/h2-3,10H,8-9H2,1H3;2*1H
• InChIKey: XSKWLJUTGZXSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diamino-6-methylphenol dihydrochloride
• IUPAC Traditional name: 2,4-diamino-6-methylphenol dihydrochloride
• Synonyms: 2,4-Diamino-6-methylphenol dihydrochloride; 2,4-二氨基-6-甲基苯酚 二盐酸盐

Database IDs

• CAS Number: 81028-94-6
• EC Number: 279-664-0
• MDL Number: MFCD00012980
• PubChem SID: 24862953; 162250508
• PubChem CID: 16212371

CALCULATED PROPERTIES

• Acid pKa: 11.570526
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3067764
• LogD (pH = 7.4): 0.49381408
• Log P: 0.52524996
• Molar Refractivity: 42.4809 cm^3
• Polarizability: 14.978288 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C7H12Cl2N2O