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385383-36-8 molecular structure
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(2E)-3-{4-[(4-bromophenyl)methoxy]phenyl}prop-2-enoic acid

ChemBase ID: 40517
Molecular Formular: C16H13BrO3
Molecular Mass: 333.17662
Monoisotopic Mass: 332.00480628
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)O
Canonical SMILES:
OC(=O)/C=C/c1ccc(cc1)OCc1ccc(cc1)Br
InChI:
InChI=1S/C16H13BrO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)/b10-5+
InChIKey:
FHMDTYSXDYQHMO-BJMVGYQFSA-N

Cite this record

CBID:40517 http://www.chembase.cn/molecule-40517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-{4-[(4-bromophenyl)methoxy]phenyl}prop-2-enoic acid
IUPAC Traditional name
(2E)-3-{4-[(4-bromophenyl)methoxy]phenyl}prop-2-enoic acid
Synonyms
3-{4-[(4-Bromobenzyl)oxy]phenyl}acrylic acid
CAS Number
385383-36-8
MDL Number
MFCD03001247
PubChem SID
162045280
PubChem CID
5706795

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5706795 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9702837  H Acceptors
H Donor LogD (pH = 5.5) 2.9336085 
LogD (pH = 7.4) 1.2957749  Log P 4.4716406 
Molar Refractivity 81.7585 cm3 Polarizability 31.04511 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
225 - 227 °C expand Show data source
225-227°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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