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14737-91-8 molecular structure
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(2Z)-3-(2-methoxyphenyl)prop-2-enoic acid

ChemBase ID: 140677
Molecular Formular: C10H10O3
Molecular Mass: 178.1846
Monoisotopic Mass: 178.06299418
SMILES and InChIs

SMILES:
COc1ccccc1/C=C\C(=O)O
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-SREVYHEPSA-N

Cite this record

CBID:140677 http://www.chembase.cn/molecule-140677.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-3-(2-methoxyphenyl)prop-2-enoic acid
IUPAC Traditional name
(2Z)-3-(2-methoxyphenyl)prop-2-enoic acid
Synonyms
cis-2-Methoxycinnamic acid
顺式-2-甲氧基肉桂酸
CAS Number
14737-91-8
EC Number
238-803-5
MDL Number
MFCD00004375
PubChem SID
24855061
162234918
PubChem CID
1622530

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
250554 external link Add to cart Please log in.
Data Source Data ID
PubChem 1622530 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6426873  H Acceptors
H Donor LogD (pH = 5.5) 0.1242538 
LogD (pH = 7.4) -1.3492476  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
94-96 °C(lit.) expand Show data source
RTECS
GD9720000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Linear Formula
CH3OC6H4CH=CHCO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 250554 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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