6-amino-2,4-dichloro-3-methylphenol hydrochloride

• ChemBase ID: 137197
• Molecular Formular: C7H8Cl3NO
• Molecular Mass: 228.50352
• Monoisotopic Mass: 226.96714692
• SMILES: Cc1c(cc(c(c1Cl)O)N)Cl.Cl
• Canonical SMILES: Nc1cc(Cl)c(c(c1O)Cl)C.Cl
• InChI: InChI=1S/C7H7Cl2NO.ClH/c1-3-4(8)2-5(10)7(11)6(3)9;/h2,11H,10H2,1H3;1H
• InChIKey: ZOQYQHLEDJOHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,4-dichloro-3-methylphenol hydrochloride
• IUPAC Traditional name: 6-amino-2,4-dichloro-3-methylphenol hydrochloride
• Synonyms: 6-Amino-2,4-dichloro-m-cresol hydrochloride; 6-Amino-2,4-dichloro-3-methylphenol hydrochloride; 6-Amino-2,4-dichloro-3-methylphenol hydrochloride; 6-氨基-2,4-二氯-间甲酚 盐酸盐; 6-氨基-2,4-二氯-3-甲基苯酚 盐酸盐

Database IDs

• CAS Number: 39549-31-0
• EC Number: 254-503-7
• MDL Number: MFCD00035472
• PubChem SID: 24864049; 24846093; 162231462
• PubChem CID: 170223

CALCULATED PROPERTIES

• Acid pKa: 8.380406
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5577698
• LogD (pH = 7.4): 2.5190423
• Log P: 2.5622654
• Molar Refractivity: 47.3901 cm^3
• Polarizability: 17.667744 Å^3
• Polar Surface Area: 46.25 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: 26-36
• 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

• Purity: ≥97.0%; 90%; 95+%; 97%
• Grade: technical grade
• Linear Formula: H2NC6H(Cl)2(CH3)OH·HCl