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80866-80-4

80866-80-4

2-Chloro-5-nitrobenzyl alcohol

Synonyms
  • (2-Chloro-5-nitrophenyl)methanol
  • 2-Chloro-5-nitrobenzyl alcohol
  • 80866-80-4
  • Benzenemethanol, 2-chloro-5-nitro-
  • MFCD00007297
Molecular Formula
C7H6ClNO3

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Molecular Formula
C7H6ClNO3
Iupac Name
(2-chloro-5-nitrophenyl)methanol
Canonical Smiles
C1=CC(=C(C=C1[N+](=O)[O-])CO)Cl
StdInChi
InChI=1S/C7H6ClNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-3,10H,4H2
StdInChiKey
NNLQYDLTFRXAKD-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
187.58
Exact Mass
187.0036207
Average Mass
187.580 Da
Monoisotopic Mass
187.0036207
Boiling Point
344.1±27.0 °C at 760 mmHg
Experimental Melting Point
77 °C
Flash Point
161.9±23.7 °C
Density
1.5±0.1 g/cm3
Vapour Pressure
0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization
62.1±3.0 kJ/mol
Refractive Index
1.612
Molar Refractivity
44.1±0.3 cm3
Polar Surface Area
66 Ų
Polarizability
17.5±0.5 10-24cm3
Surface Tension
59.0±3.0 dyne/cm
Molar Volume
127.0±3.0 cm3
Experimental Logp
0.754
Acd LogP
1.42
Acd LogD Ph55
1.72
Acd Bcf Ph55
11.89
Acd Koc Ph55
204.78
Acd LogD Ph74
1.72
Acd Bcf Ph74
11.89
Acd Koc Ph74
204.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Heavy Atom Count
12
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
4
H Bond Donors
1
Freely Rotating Bonds
2
Rule of 5 Violations
0
Formal Charge
0
Complexity
171
Compound is Canonicalized
Yes

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