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610-72-0 molecular structure
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2,5-dimethylbenzoic acid

ChemBase ID: 70126
Molecular Formular: C9H10O2
Molecular Mass: 150.1745
Monoisotopic Mass: 150.06807956
SMILES and InChIs

SMILES:
C(=O)(c1c(ccc(c1)C)C)O
Canonical SMILES:
Cc1ccc(c(c1)C(=O)O)C
InChI:
InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey:
XZRHNAFEYMSXRG-UHFFFAOYSA-N

Cite this record

CBID:70126 http://www.chembase.cn/molecule-70126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethylbenzoic acid
IUPAC Traditional name
benzoic acid, 2,5-dimethyl-
Synonyms
2,5-Dimethylbenzoic acid
p-Xylylic acid
2,5-Dimethylbenzoic acid
2,5-Dimethyl benzoic acid
对二甲苯酸
2,5-二甲基苯甲酸
CAS Number
610-72-0
EC Number
210-235-2
MDL Number
MFCD00002482
Beilstein Number
971588
PubChem SID
162035851
24848237
PubChem CID
11892

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9545228  H Acceptors
H Donor LogD (pH = 5.5) 1.1044818 
LogD (pH = 7.4) -0.5268993  Log P 2.6576715 
Molar Refractivity 43.3966 cm3 Polarizability 16.1797 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
132-134 °C(lit.) expand Show data source
132-135°C expand Show data source
133 - 135°C expand Show data source
Boiling Point
268 °C(lit.) expand Show data source
268°C subl. expand Show data source
Density
1.069 expand Show data source
Hydrophobicity(logP)
2.583 expand Show data source
Storage Warning
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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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 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
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
96% expand Show data source
97% expand Show data source
Linear Formula
(CH3)2C6H3CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 138177 external link
Packaging
10, 50 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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