1-carbamimidamido-N-[4-(trifluoromethyl)phenyl]methanimidamide hydrochloride

• ChemBase ID: 99799
• Molecular Formular: C9H11ClF3N5
• Molecular Mass: 281.6653496
• Monoisotopic Mass: 281.06550772
• SMILES: FC(c1ccc(cc1)NC(=N)NC(=N)N)(F)F.Cl
• Canonical SMILES: N=C(Nc1ccc(cc1)C(F)(F)F)NC(=N)N.Cl
• InChI: InChI=1S/C9H10F3N5.ClH/c10-9(11,12)5-1-3-6(4-2-5)16-8(15)17-7(13)14;/h1-4H,(H6,13,14,15,16,17);1H
• InChIKey: RTSKKAJVUWUZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-[4-(trifluoromethyl)phenyl]methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-[4-(trifluoromethyl)phenyl]methanimidamide hydrochloride
• Synonyms: 1-(4-Trifluoromethyl)phenylbiguanide hydrochloride; 1-[4-(Trifluoromethyl)phenyl]biguanide hydrochloride; 1-[4-(三氟甲基)苯基]双胍盐酸盐

Database IDs

• CAS Number: 18960-29-7
• MDL Number: MFCD01569535
• PubChem SID: 24874785; 162086047
• PubChem CID: 2779358

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.9967623
• LogD (pH = 7.4): -1.396546
• Log P: 1.6039116
• Molar Refractivity: 78.8801 cm^3
• Polarizability: 20.131685 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-213 °C(lit.); 209-213°C
• Flash Point: 110°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon
• 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: 96%
• Linear Formula: F3CC6H4HNC(NH)NHC(NH)NH2 · HCl

DETAILS

Sigma Aldrich - 572187

Packaging
1, 5 g in glass bottle