4-hydroxybenzene-1-carboximidamide hydrochloride

• ChemBase ID: 10520
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: c1c(ccc(c1)C(=N)N)O.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)O.Cl
• InChI: InChI=1S/C7H8N2O.ClH/c8-7(9)5-1-3-6(10)4-2-5;/h1-4,10H,(H3,8,9);1H
• InChIKey: VHVJRSVTZPYXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-hydroxybenzenecarboximidamide hydrochloride
• Synonyms: 4-hydroxybenzene-1-carboximidamide hydrochloride; 4-Hydroxy-benzenecarboximidamide Hydrochloride; 4-Amidinophenol Hydrochloride; p-Hydroxybenzamidine Monohydrochloride; 4-Hydroxybenzamidine, Hydrochloride; 4-Hydroxybenzamidine hydrochloride; 4-Hydroxybenzamidine hydrochloride; 4-羟基苄脒盐酸盐

Database IDs

• CAS Number: 38148-63-9
• MDL Number: MFCD00136405
• PubChem SID: 160973827
• PubChem CID: 5493520

CALCULATED PROPERTIES

• Acid pKa: 7.8792257
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6528469
• LogD (pH = 7.4): -0.34529728
• Log P: 0.24356021
• Molar Refractivity: 49.7114 cm^3
• Polarizability: 14.621682 Å^3
• Polar Surface Area: 70.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Crystalline Solid
• Melting Point: 219 - 221°C; 220-222°C; 221-224°C; 223-226°C
• Hydrophobicity(logP): 0.084

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Irritant/Hygroscopic/Store under Argon
• RTECS: CV6262000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%