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1011-54-7 molecular structure
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(2E)-3-(2-methoxyphenyl)prop-2-enoic acid

ChemBase ID: 21686
Molecular Formular: C10H10O3
Molecular Mass: 178.1846
Monoisotopic Mass: 178.06299418
SMILES and InChIs

SMILES:
C(=C\C(=O)O)/c1c(OC)cccc1
Canonical SMILES:
COc1ccccc1/C=C/C(=O)O
InChI:
InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
InChIKey:
FEGVSPGUHMGGBO-VOTSOKGWSA-N

Cite this record

CBID:21686 http://www.chembase.cn/molecule-21686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(2-methoxyphenyl)prop-2-enoic acid
3-(2-methoxyphenyl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(2-methoxyphenyl)prop-2-enoic acid
3-(2-methoxyphenyl)prop-2-enoic acid
Synonyms
(E)-3-(2-Methoxyphenyl)-2-propenoic acid
3-(2-Methoxyphenyl)prop-2-enoic acid
3-(2-Methoxyphenyl)acrylic acid
2-Methoxycinnamic acid
(2E)-3-(2-Methoxyphenyl)acrylic acid
trans-3-(2-Methoxyphenyl)prop-2-enoic acid
trans-2-Methoxycinnamic acid
o-METHOXYCINNAMIC ACID
(E)-3-(2-methoxyphenyl)acrylic acid
2-Methoxycinnamic acid, predominantly trans
2-Methoxycinnamic acid
trans-2-Methoxycinnamic acid
2-甲氧基肉桂酸,主要为反式
3-(2-甲氧基苯基)丙烯酸
2-甲氧基肉桂酸
反式-2-甲氧基肉桂酸
CAS Number
1011-54-7
6099-03-2
EC Number
213-785-1
228-047-4
MDL Number
MFCD00064238
Beilstein Number
2209712
2209714
PubChem SID
24884006
160984993
24896635
PubChem CID
734154

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1426873  H Acceptors
H Donor LogD (pH = 5.5) 0.60534585 
LogD (pH = 7.4) -1.0932066  Log P 1.978415 
Molar Refractivity 49.5231 cm3 Polarizability 18.71589 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
182-186 °C expand Show data source
183-186 °C(lit.) expand Show data source
183-186°C expand Show data source
183-186°C expand Show data source
184°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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
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
26-37/39 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
≥97.0% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3OC6H4CH=CHCO2H expand Show data source
Empirical Formula (Hill Notation)
C10H10O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich MP Biomedicals MP Biomedicals Apollo Scientific Apollo Scientific
Sigma Aldrich - 65400 external link
Packaging
10 g in glass bottle
Sigma Aldrich - M13408 external link
Packaging
5, 25 g in glass bottle
MP Biomedicals - 05206532 external link
MP Biomedicals Rare Chemical collection
Apollo Scientific Ltd - OR21169 external link
Predominantly trans

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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