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Guanidine,N-[(3-bromophenyl)methyl]-

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  • Name Guanidine,N-[(3-bromophenyl)methyl]-
  • EINECSN/A
  • CAS No. 90151-50-1
  • Density1.58 g/cm3
  • PSA144.88000
  • LogP3.05110
  • SolubilityN/A
  • Melting Point174-175°C (dec.)
  • FormulaC8H10BrN3
  • Boiling Point362.2 °C at 760 mmHg
  • Molecular Weight326.17
  • Flash Point172.8 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 90151-50-1 (3-BROMOBENZYLGUANIDINIUM SULFATE)
  • Hazard SymbolsXi
  • SynonymsXi

Guanidine,N-[(3-bromophenyl)methyl]- Specification

The Guanidine,N-[(3-bromophenyl)methyl]-, with the CAS registry number 90151-50-1, is also known as (m-Bromobenzyl)guanidine. This chemical's molecular formula is C8H10BrN3 and molecular weight is 228.0891. Its IUPAC name is called 2-[(3-bromophenyl)methyl]guanidine. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties of Guanidine,N-[(3-bromophenyl)methyl]-: (1)ACD/LogP: 1.56; (2)ACD/LogD (pH 5.5): -0.44; (3)ACD/LogD (pH 7.4): -0.44; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.68; (7)ACD/KOC (pH 7.4): 1.68; (8)#H bond acceptors: 3; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.633; (12)Molar Refractivity: 51.3 cm3; (13)Molar Volume: 143.5 cm3; (14)Surface Tension: 52.2 dyne/cm; (15)Density: 1.58 g/cm3; (16)Flash Point: 172.8 °C; (17)Enthalpy of Vaporization: 60.81 kJ/mol; (18)Boiling Point: 362.2 °C at 760 mmHg; (19)Vapour Pressure: 1.97E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)Br)CN=C(N)N
(2)InChI: InChI=1S/C8H10BrN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)
(3)InChIKey: NQAHHMUBLBQHKO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 41744ug/kg (41.744mg/kg)   Biochemical Pharmacology. Vol. 12, Pg. 229, 1963.

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