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2345-34-8

2345-34-8

4-Acetoxybenzoic acid

Synonyms
  • 4-ACETOXYBENZOIC ACID
  • 2345-34-8
  • p-Acetoxybenzoic acid
  • 4-(Acetyloxy)benzoic acid
  • Benzoic acid, 4-(acetyloxy)-
Molecular Formula
C9H8O4

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Identifying information of the product such as name, CAS number, structure or description

description

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

Molecular Formula
C9H8O4
Iupac Name
4-acetyloxybenzoic acid
Dtp Nci Cas Number
2345-34-8
Canonical Smiles
CC(=O)OC1=CC=C(C=C1)C(=O)O
StdInChi
InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)
StdInChiKey
GDBUZIKSJGRBJP-UHFFFAOYSA-N
Molecular Weight
180.16
Exact Mass
180.04225873
Average Mass
180.157 Da
Monoisotopic Mass
180.04225873
Boiling Point
325.7±25.0 °C at 760 mmHg
Experimental Boiling Point
100-120 °C / 20 mmHg (227.8443-254.0527 °C / 760 mmHg)
Experimental Melting Point
190-195 °C
Flash Point
133.2±16.7 °C
Density
1.3±0.1 g/cm3
Vapour Pressure
0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization
59.9±3.0 kJ/mol
Refractive Index
1.551
Molar Refractivity
44.5±0.3 cm3
Polar Surface Area
63.6 Ų
Polarizability
17.7±0.5 10-24cm3
Surface Tension
49.9±3.0 dyne/cm
Molar Volume
139.6±3.0 cm3
Experimental Logp
0.459
Acd LogP
1.48
Acd LogD Ph55
0.00
Acd Bcf Ph55
1.00
Acd Koc Ph55
5.14
Acd LogD Ph74
-1.49
Acd Bcf Ph74
1.00
Acd Koc Ph74
1.00
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Heavy Atom Count
13
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
3
Rule of 5 Violations
0
Formal Charge
0
Complexity
204
Compound is Canonicalized
Yes

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