1-carbamimidamido-N-(4-fluorophenyl)methanimidamide hydrochloride

• ChemBase ID: 100573
• Molecular Formular: C8H11ClFN5
• Molecular Mass: 231.6578432
• Monoisotopic Mass: 231.06870128
• SMILES: N(c1ccc(cc1)F)C(=N)NC(=N)N.Cl
• Canonical SMILES: N=C(Nc1ccc(cc1)F)NC(=N)N.Cl
• InChI: InChI=1S/C8H10FN5.ClH/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H
• InChIKey: HBYJTLZNKNUTCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(4-fluorophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(4-fluorophenyl)methanimidamide hydrochloride
• Synonyms: 1-(4-Fluorophenyl)biguanide hydrochloride 97%; 1-(4-Fluorophenyl)biguanide hydrochloride; N-(4-fluorophenyl)imidodicarbonimidic diamide hydrochloride; {[(4-fluoroanilino)(imino)methyl]amino}methanimidamide hydrochloride; 1-(4-氟苯基)双胍 盐酸盐

Database IDs

• CAS Number: 16018-83-0
• MDL Number: MFCD00051986
• PubChem SID: 162087404; 24879462
• PubChem CID: 11424753

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.792537
• LogD (pH = 7.4): -2.3042874
• Log P: 0.86876506
• Molar Refractivity: 73.1228 cm^3
• Polarizability: 18.597342 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-216°C; 212-216°C; 225 - 227°C; 250-254 °C(lit.)
• Hydrophobicity(logP): 1.338

Safety Information

• Storage Warning: Irritant
• RTECS: DU1850000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95%; 97%; 98%
• Salt Data: HCl
• Linear Formula: C6H4NHC(NH)NHC(NH)NH2 · HCl

DETAILS

Sigma Aldrich - 555436

Packaging
1, 5 g in glass bottle