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385383-37-9 molecular structure
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(2E)-3-{4-[(3-chlorophenyl)methoxy]phenyl}prop-2-enoic acid

ChemBase ID: 40516
Molecular Formular: C16H13ClO3
Molecular Mass: 288.72562
Monoisotopic Mass: 288.05532196
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1ccc(OCc2cc(Cl)ccc2)cc1)O
Canonical SMILES:
OC(=O)/C=C/c1ccc(cc1)OCc1cccc(c1)Cl
InChI:
InChI=1S/C16H13ClO3/c17-14-3-1-2-13(10-14)11-20-15-7-4-12(5-8-15)6-9-16(18)19/h1-10H,11H2,(H,18,19)/b9-6+
InChIKey:
JMFHEWLUKNJQNW-RMKNXTFCSA-N

Cite this record

CBID:40516 http://www.chembase.cn/molecule-40516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-{4-[(3-chlorophenyl)methoxy]phenyl}prop-2-enoic acid
IUPAC Traditional name
(2E)-3-{4-[(3-chlorophenyl)methoxy]phenyl}prop-2-enoic acid
Synonyms
3-{4-[(3-Chlorobenzyl)oxy]phenyl}acrylic acid
CAS Number
385383-37-9
MDL Number
MFCD03001246
PubChem SID
162045279
PubChem CID
5706794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5706794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.956567  H Acceptors
H Donor LogD (pH = 5.5) 2.7557096 
LogD (pH = 7.4) 1.1234831  Log P 4.306933 
Molar Refractivity 78.9405 cm3 Polarizability 30.164328 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210 - 212 °C expand Show data source
210-212°C expand Show data source
Storage Warning
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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