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1674-30-2

1674-30-2

2-Chloro-1-phenylethanol

Synonyms
  • 2-Chloro-1-phenylethanol
  • 1674-30-2
  • (+/-)-2-CHLORO-1-PHENYLETHANOL
  • Styrene chlorohydrin
  • 1-phenyl-2-chloroethanol
Molecular Formula
C8H9ClO

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Molecular Formula
C8H9ClO
Iupac Name
2-chloro-1-phenylethanol
Canonical Smiles
C1=CC=C(C=C1)C(CCl)O
StdInChi
InChI=1S/C8H9ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6H2
StdInChiKey
XWCQSILTDPAWDP-UHFFFAOYSA-N
Molecular Weight
156.61
Exact Mass
156.0341926
Average Mass
156.609 Da
Monoisotopic Mass
156.0341926
Boiling Point
254.9±20.0 °C at 760 mmHg
Experimental Boiling Point
110-112 °C / 5 mm (289.3406-292.1919 °C / 760 mmHg)
Flash Point
114.2±17.2 °C
Density
1.2±0.1 g/cm3
Vapour Pressure
0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization
52.0±3.0 kJ/mol
Refractive Index
1.553
Molar Refractivity
42.2±0.3 cm3
Polar Surface Area
20.2 Ų
Polarizability
16.7±0.5 10-24cm3
Surface Tension
43.0±3.0 dyne/cm
Molar Volume
131.9±3.0 cm3
Experimental Logp
1.461
Acd LogP
1.47
Acd LogD Ph55
1.70
Acd Bcf Ph55
11.56
Acd Koc Ph55
200.68
Acd LogD Ph74
1.70
Acd Bcf Ph74
11.56
Acd Koc Ph74
200.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
2
Heavy Atom Count
10
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently Bonded Unit Count
1
H Bond Acceptors
1
H Bond Donors
1
Freely Rotating Bonds
2
Rule of 5 Violations
0
Formal Charge
0
Complexity
89.3
Compound is Canonicalized
Yes

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