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39115-96-3

39115-96-3

3-Bromobenzhydrazide

Synonyms
  • 3-Bromobenzhydrazide
  • 39115-96-3
  • 3-Bromobenzohydrazide
  • m-Bromobenzohydrazide
  • Benzoic acid, 3-bromo-, hydrazide
Molecular Formula
C7H7BrN2O

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Molecular Formula
C7H7BrN2O
Iupac Name
3-bromobenzohydrazide
Canonical Smiles
C1=CC(=CC(=C1)Br)C(=O)NN
StdInChi
InChI=1S/C7H7BrN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)
StdInChiKey
BNAQRAZIPAHWAR-UHFFFAOYSA-N
Appearance
White Solid
Molecular Weight
215.05
Exact Mass
213.97418
Average Mass
215.047 Da
Monoisotopic Mass
213.97418
Experimental Boiling Point
368 °C
Experimental Melting Point
154-157 °C
Density
1.6±0.1 g/cm3
Refractive Index
1.615
Molar Refractivity
46.5±0.3 cm3
Polar Surface Area
55.1 Ų
Polarizability
18.4±0.5 10-24cm3
Surface Tension
53.6±3.0 dyne/cm
Molar Volume
133.1±3.0 cm3
Experimental Logp
-0.106
Acd LogP
1.26
Acd LogD Ph55
1.02
Acd Bcf Ph55
3.49
Acd Koc Ph55
85.09
Acd LogD Ph74
1.02
Acd Bcf Ph74
3.50
Acd Koc Ph74
85.29
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Heavy Atom Count
11
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently Bonded Unit Count
1
H Bond Acceptors
3
H Bond Donors
3
Freely Rotating Bonds
1
Rule of 5 Violations
0
Formal Charge
0
Complexity
151
Compound is Canonicalized
Yes

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