5-Formyl-2,4-dimethylbenzoic acid

CAT: 0127-OR72255-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR72255-01Size:100 mg

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CAS Number

1379174-31-8

MDL Number

MFCD20651233

Purity

97%

Smiles

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

Chemical Information

5-Formyl-2,4-dimethylbenzoic acid

CAS Number	1379174-31-8
PubChem CID	71743119
IUPAC Name	5-formyl-2,4-dimethylbenzoic acid
Molecular Formula	C10H10O3
Molecular Weight	178.18
XLogP	1.6
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	212

SMILES

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

InChI

InChI=1S/C10H10O3/c1-6-3-7(2)9(10(12)13)4-8(6)5-11/h3-5H,1-2H3,(H,12,13)

InChIKey

GJPWSEGIQWGQOB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1379174-31-8

CID: 71743119

Formula: C10H10O3

MW: 178.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.18
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	178.062994177
Monoisotopic Mass	178.062994177
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	212
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
OR1083145-01	2-Formyl-4,5-dimethylbenzoic acid
OR1098213-01	4-Formyl-2,5-dimethylbenzoic acid
OR1046542-01	4-Formyl-3,5-dimethylbenzoic acid
OR1055586-01	4-Formyl-2,6-dimethylbenzoic acid
OR1092964	2-Hydroxy-4,5-dimethylbenzoic acid
OR1090144-01	2-Isobutoxy-4,5-dimethylbenzoic acid
OR93213	5- (Chlorosulfonyl) -2,4-dimethylbenzoic acid
OR470938	4-Hydroxy-2,5-dimethylbenzoic acid
OR19562-01	2,5-Dimethylbenzoic acid
OR1098204	2-Bromo-4,5-dimethylbenzoic acid

Catalog	Name
EFC17431-01	5-Formyl-2,4-dimethylbenzoic acid
NWA36760-01	4-Formyl-3,5-dimethylbenzoic acid
GMA29676-01	4-Formyl-2,6-dimethylbenzoic acid
SIB13627	5-Bromo-2,4-dimethylbenzoic acid
QDA64977-01	4-Chloro-2,5-dimethylbenzoic acid
260005-01	2-Amino-4,5-dimethylbenzoic acid
sc-350284A	5- (chlorosulfonyl) -2,4-dimethylbenzoic acid
FD10249	2,5-Dimethylbenzoic acid
ICA13852-01	2-Hydroxy-4,5-dimethylbenzoic acid
BLA67703	4-Bromo-2,5-dimethylbenzoic acid