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7312-27-8 molecular structure
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3-(3,4-dichlorophenyl)prop-2-enoic acid

ChemBase ID: 57144
Molecular Formular: C9H6Cl2O2
Molecular Mass: 217.04874
Monoisotopic Mass: 215.97448479
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1cc(c(cc1)Cl)Cl)O
Canonical SMILES:
OC(=O)/C=C/c1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey:
RRLUFPHCTSFKNR-DUXPYHPUSA-N

Cite this record

CBID:57144 http://www.chembase.cn/molecule-57144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3,4-dichlorophenyl)prop-2-enoic acid
(2E)-3-(3,4-dichlorophenyl)prop-2-enoic acid
IUPAC Traditional name
3-(3,4-dichlorophenyl)prop-2-enoic acid
(2E)-3-(3,4-dichlorophenyl)prop-2-enoic acid
Synonyms
(E)-3-(3,4-Dichlorophenyl)acrylic acid
3,4-Dichlorocinnamic acid
3-(3,4-Dichlorophenyl)acrylic acid
3-(3,4-Dichlorophenyl)prop-2-enoic acid
3,4-Dichlorocinnamic acid
(2E)-3-(3,4-Dichlorophenyl)acrylic acid
3,4-二氯苯乙烯酸
3,4-二氯肉桂酸
CAS Number
7312-27-8
1202-39-7
EC Number
214-866-4
MDL Number
MFCD00004385
Beilstein Number
1872129
PubChem SID
162061907
24848679
PubChem CID
688027

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4015408  H Acceptors
H Donor LogD (pH = 5.5) 1.258075 
LogD (pH = 7.4) -0.058350146  Log P 3.3441756 
Molar Refractivity 52.6695 cm3 Polarizability 20.032213 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
218-220 °C(lit.) expand Show data source
218-220°C expand Show data source
218-220°C expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
UD3333900 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
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
Cl2C6H3CH=CHCO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 144703 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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