2,4-Dimethylbenzoic acid

HCID 11897

Substructure search Find similar structures

Basic information

CAS: 611-01-8
Standard SMILES: Cc1ccc(C(=O)O)c(C)c1
InChIKey: BKYWPNROPGQIFZ-UHFFFAOYSA-N
Molecular formula: C9H10O2
Average molar mass: 150.17 g/mol
Monoisotopic mass: 150.06807956

Overview

2,4-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 4. It has a role as a metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,4-dimethylbenzoate.

Names & identifiers

Preferred name: 2,4-Dimethylbenzoic acid
IUPAC: 2,4-dimethylbenzoic acid
English name: 2,4-Dimethylbenzoic acid
Molecular formula: C9H10O2
Molecular weight: 150.1745

Names & synonyms

2,4-DIMETHYLBENZOIC ACID611-01-8Benzoic acid, 2,4-dimethyl-4-Carboxy-1,3-dimethylbenzene1QJD7P2UWBNSC-407532DTXSID2060595CHEBI:64811RefChem:82527DTXCID0042959210-246-2MFCD00002480

Show more names

2,4-DiMethyl-Benzoic Acid2,4-Dimethyl benzoic acidm-Xylene-4-carboxylic Acid2,4-DimethylbenzoicacidNSC407532asym.-m-Xylylic acid2,4 dimethylbenzoic acid2.4-Dimethylbenzoic acid

Database identifiers

CAS: 611-01-8
PubChem CID: 11897
DTXSID: DTXSID2060595
ChEBI: CHEBI:64811
UNII: 1QJD7P2UWB
EC Number: 210-246-2
Nikkaji: J13.865G

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 154

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials PropertiesBoiling point

LogP3.01

Physical DescriptionWhite odorless crystalline powder; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 90 °C · 90 °C
Boiling point: 268 °C · 268 °C
Density: 1.116 · 1.116±0.06 g/cm3(Predicted)
pka: 4.18 · 4.18±0.25(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryPseudocumene metabolite. [ChemIDplus] A skin and strong eye irritant; [Alfa Aesar MSDS] See Benzoic acid. See 4-tert-Butylbenzoic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 2,4-dimethyl-: INACTIVE

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

河南多贝化工有限公司0370-6999054 17550096163 · [email protected]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 2,4-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 4. It has a role as a metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,4-dimethylbenzoate.