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60521-25-7 molecular structure
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(2E)-3-(3,4-dimethylphenyl)prop-2-enoic acid

ChemBase ID: 35443
Molecular Formular: C11H12O2
Molecular Mass: 176.21178
Monoisotopic Mass: 176.08372962
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1cc(c(cc1)C)C)O
Canonical SMILES:
OC(=O)/C=C/c1ccc(c(c1)C)C
InChI:
InChI=1S/C11H12O2/c1-8-3-4-10(7-9(8)2)5-6-11(12)13/h3-7H,1-2H3,(H,12,13)/b6-5+
InChIKey:
FUVFAUBWEXSLEY-AATRIKPKSA-N

Cite this record

CBID:35443 http://www.chembase.cn/molecule-35443.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
Synonyms
(2E)-3-(3,4-Dimethylphenyl)acrylic acid
CAS Number
60521-25-7
MDL Number
MFCD00017541
PubChem SID
160998750
PubChem CID
13548376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038216 external link Add to cart Please log in.
Data Source Data ID
PubChem 13548376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7481575  H Acceptors
H Donor LogD (pH = 5.5) 2.3410065 
LogD (pH = 7.4) 0.5641762  Log P 3.162929 
Molar Refractivity 53.1423 cm3 Polarizability 19.719614 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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