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7345-79-1 molecular structure
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3-(2-bromophenyl)prop-2-enoic acid

ChemBase ID: 8764
Molecular Formular: C9H7BrO2
Molecular Mass: 227.05468
Monoisotopic Mass: 225.96294146
SMILES and InChIs

SMILES:
c1ccc(c(c1)/C=C/C(=O)O)Br
Canonical SMILES:
OC(=O)/C=C/c1ccccc1Br
InChI:
InChI=1S/C9H7BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+
InChIKey:
OMHDOOAFLCMRFX-AATRIKPKSA-N

Cite this record

CBID:8764 http://www.chembase.cn/molecule-8764.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-bromophenyl)prop-2-enoic acid
(2E)-3-(2-bromophenyl)prop-2-enoic acid
IUPAC Traditional name
3-(2-bromophenyl)prop-2-enoic acid
(2E)-3-(2-bromophenyl)prop-2-enoic acid
Synonyms
2-Bromocinnamic acid
3-(2-Bromophenyl)-2-propenoic Acid
3-(2-Bromophenyl)acrylic Acid
NSC 407679
3-(2-Bromophenyl)acrylic acid
trans-2-Bromocinnamic acid
反式2-溴肉桂酸
反式-2-溴肉桂酸
CAS Number
7345-79-1
7499-56-1
EC Number
231-353-0
MDL Number
MFCD00016836
Beilstein Number
2357933
PubChem SID
160972071
24870409
PubChem CID
688321

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6554639  LogD (pH = 7.4) -0.535236 
Log P 2.9048388  Molar Refractivity 50.6827 cm3
Polarizability 19.038595 Å3 Polar Surface Area 37.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.2296708 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Tan Solid expand Show data source
Melting Point
215-216°C expand Show data source
216-219 °C(lit.) expand Show data source
216-219°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
BrC6H4CH=CHCO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 467421 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Belley, M., et al.: Bioorg. Med. Chem. Lett., 15, 527 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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