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13026-12-5 molecular structure
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(2E)-3-(naphthalen-1-yl)prop-2-enoic acid

ChemBase ID: 21583
Molecular Formular: C13H10O2
Molecular Mass: 198.2173
Monoisotopic Mass: 198.06807956
SMILES and InChIs

SMILES:
C(=C\C(=O)O)/c1c2c(ccc1)cccc2
Canonical SMILES:
OC(=O)/C=C/c1cccc2c1cccc2
InChI:
InChI=1S/C13H10O2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-9H,(H,14,15)/b9-8+
InChIKey:
WPXMLUUYWNHQOR-CMDGGOBGSA-N

Cite this record

CBID:21583 http://www.chembase.cn/molecule-21583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(naphthalen-1-yl)prop-2-enoic acid
3-(naphthalen-1-yl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(naphthalen-1-yl)prop-2-enoic acid
3-(naphthalen-1-yl)prop-2-enoic acid
Synonyms
3-(1-Naphthyl)acrylic acid
3-Naphth-1-ylacrylic acid
CAS Number
13026-12-5
MDL Number
MFCD00014317
PubChem SID
160984890
PubChem CID
1521748

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1521748 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.718775  H Acceptors
H Donor LogD (pH = 5.5) 2.2786036 
LogD (pH = 7.4) 0.5010341  Log P 3.125563 
Molar Refractivity 59.5101 cm3 Polarizability 23.746563 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
216 - 217 °C expand Show data source
216-217°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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