1-carbamimidamido-N-(2-chlorophenyl)methanimidamide hydrochloride

• ChemBase ID: 88052
• Molecular Formular: C8H11Cl2N5
• Molecular Mass: 248.11244
• Monoisotopic Mass: 247.03915074
• SMILES: N(c1c(cccc1)Cl)C(=N)NC(=N)N.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1ccccc1Cl.Cl
• InChI: InChI=1S/C8H10ClN5.ClH/c9-5-3-1-2-4-6(5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H
• InChIKey: KWAQGQJGFPOSRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(2-chlorophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: chlorophenylbiguanide hydrochloride
• Synonyms: 1-(2-Chlorophenyl)biguanide hydrochloride; {[(2-Chloroanilino)(imino)methyl]amino}methanimidamide hydrochloride; 1-(2-Chlorophenyl)biguanide hydrochloride; 1-(2-氯苯基)双胍 盐酸盐

Database IDs

• CAS Number: 19579-44-3
• MDL Number: MFCD00053016
• PubChem SID: 162075092; 24874787
• PubChem CID: 2730222

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.1268413
• LogD (pH = 7.4): -1.4297844
• Log P: 1.3301078
• Molar Refractivity: 77.7112 cm^3
• Polarizability: 20.78187 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-233 °C(lit.); 231-234°C

Safety Information

• Storage Warning: Hygroscopic; Irritant
• RTECS: DU1780100
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: 97%
• Linear Formula: ClC6H4NHC(NH)NHC(NH)NH2 · HCl

DETAILS

Sigma Aldrich - 572217

Packaging
5 g in glass bottle