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6051-66-7 molecular structure
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2,5-dimethylbenzene-1,4-dicarboxylic acid

ChemBase ID: 180157
Molecular Formular: C10H10O4
Molecular Mass: 194.184
Monoisotopic Mass: 194.0579088
SMILES and InChIs

SMILES:
c1(cc(c(cc1C)C(=O)O)C)C(=O)O
Canonical SMILES:
OC(=O)c1cc(C)c(cc1C)C(=O)O
InChI:
InChI=1S/C10H10O4/c1-5-3-8(10(13)14)6(2)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKey:
FKUJGZJNDUGCFU-UHFFFAOYSA-N

Cite this record

CBID:180157 http://www.chembase.cn/molecule-180157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethylbenzene-1,4-dicarboxylic acid
IUPAC Traditional name
2,5-dimethylbenzene-1,4-dicarboxylic acid
Synonyms
2,5-Dimethylterephthalic acid
CAS Number
6051-66-7
PubChem SID
164236067
PubChem CID
299989

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Chemik CHB45601 external link Add to cart
PubChem 299989 external link
Data Source Data ID Price
Chemik
CHB45601 external link Add to cart Please log in.
Data Source Data ID
PubChem 299989 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2016304  H Acceptors
H Donor LogD (pH = 5.5) -1.0523568 
LogD (pH = 7.4) -4.0012326  Log P 2.3152544 
Molar Refractivity 50.6528 cm3 Polarizability 18.581387 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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