2,5-Dimethylterephthalic acid

CAT: 0127-OR925044-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR925044-01Size:100 mg

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CAS Number

6051-66-7

MDL Number

MFCD00020292

Purity

98%

Smiles

Cc1cc(C(=O)O)c(C)cc1C(=O)O

Chemical Information

2,5-Dimethylterephthalic Acid

CAS Number	6051-66-7
PubChem CID	299989
IUPAC Name	2,5-dimethylterephthalic acid
Molecular Formula	C10H10O4
Molecular Weight	194.18
XLogP	1.7
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	223

SMILES

CC1=CC(=C(C=C1C(=O)O)C)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

Chemical Structure

2D Structure

CAS: 6051-66-7

CID: 299989

Formula: C10H10O4

MW: 194.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	194.18
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	194.05790880
Monoisotopic Mass	194.05790880
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	223
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1006252	2,6-Dimethylterephthalic acid
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OR5823-01	2,5-Dimethoxybenzeneboronic acid

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