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1878-65-5

1878-65-5

3-Chlorophenylacetic acid

Synonyms
  • 3-CHLOROPHENYLACETIC ACID
  • 1878-65-5
  • 2-(3-chlorophenyl)acetic acid
  • m-Chlorophenylacetic acid
  • Benzeneacetic acid, 3-chloro-
Molecular Formula
C8H7ClO2

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description

Approx. quantity, purity, specifications, monthly order or one-off etc

Molecular Formula
C8H7ClO2
Iupac Name
2-(3-chlorophenyl)acetic acid
Dtp Nci Cas Number
1878-65-5
Canonical Smiles
C1=CC(=CC(=C1)Cl)CC(=O)O
StdInChi
InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
StdInChiKey
WFPMUFXQDKMVCO-UHFFFAOYSA-N
Appearance
White Powder
Molecular Weight
170.59
Exact Mass
170.0134572
Average Mass
170.593 Da
Monoisotopic Mass
170.0134572
Boiling Point
294.1±15.0 °C at 760 mmHg
Experimental Boiling Point
294.1 °C
Experimental Melting Point
76-80 °C
Flash Point
131.7±20.4 °C
Density
1.3±0.1 g/cm3
Vapour Pressure
0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization
56.4±3.0 kJ/mol
Refractive Index
1.570
Molar Refractivity
42.3±0.3 cm3
Polar Surface Area
37.3 Ų
Polarizability
16.8±0.5 10-24cm3
Surface Tension
49.4±3.0 dyne/cm
Molar Volume
128.8±3.0 cm3
Experimental Logp
0.986
Acd LogP
2.10
Acd LogD Ph55
0.71
Acd Bcf Ph55
1.00
Acd Koc Ph55
13.32
Acd LogD Ph74
-1.05
Acd Bcf Ph74
1.00
Acd Koc Ph74
1.00
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
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
2
H Bond Donors
1
Freely Rotating Bonds
2
Rule of 5 Violations
0
Formal Charge
0
Complexity
147
Compound is Canonicalized
Yes

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