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6-Acetoxy-2-naphthoic acid

CAT: 0127-OR1063949Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR1063949Size:1 g
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CAS Number
17295-26-0
MDL Number
MFCD00059556
Purity
98%
Smiles
O=C(O)C1=CC=C2C=C(OC(C)=O)C=CC2=C1

Chemical Information

6-(Acetyloxy)-2-naphthalenecarboxylic acid
CAS Number17295-26-0
PubChem CID87038
IUPAC Name6-acetyloxynaphthalene-2-carboxylic acid
Molecular FormulaC13H10O4
Molecular Weight230.22
XLogP2.5
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count17
Formal Charge0
Complexity313
SMILES
CC(=O)OC1=CC2=C(C=C1)C=C(C=C2)C(=O)O
InChI
InChI=1S/C13H10O4/c1-8(14)17-12-5-4-9-6-11(13(15)16)3-2-10(9)7-12/h2-7H,1H3,(H,15,16)
InChIKey
NFTLBCXRDNIJMI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-(Acetyloxy)-2-naphthalenecarboxylic acid
CAS: 17295-26-0
CID: 87038
Formula: C13H10O4
MW: 230.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight230.22
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass230.05790880
Monoisotopic Mass230.05790880
Topological Polar Surface Area63.6 Ų
Heavy Atom Count17
Formal Charge0
Complexity313
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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