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2876-78-0 | 1-Naphthaleneacetic acid, methyl ester
CAS No: 2876-78-0 Catalog No: AG002WEW MDL No:MFCD00004045
Product Description
Catalog Number:
AG002WEW
Chemical Name:
1-Naphthaleneacetic acid, methyl ester
CAS Number:
2876-78-0
Molecular Formula:
C13H12O2
Molecular Weight:
200.2332
MDL Number:
MFCD00004045
IUPAC Name:
methyl 2-naphthalen-1-ylacetate
InChI:
InChI=1S/C13H12O2/c1-15-13(14)9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3
InChI Key:
YGGXZTQSGNFKPJ-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1cccc2c1cccc2
EC Number:
220-720-0
UNII:
B2TU4BI7PT
NSC Number:
122030
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
200.084g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
200.237g/mol
Monoisotopic Mass:
200.084g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| FT-IR, FT-Raman, ab initio and DFT structural, vibrational frequency and HOMO-LUMO analysis of 1-naphthaleneacetic acid methyl ester. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20111101 |
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