2,5-Dimethylbenzoic acid (HCID 11892)

Overview

2,5-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 5. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,5-dimethylbenzoate.

Names & identifiers

Preferred name: 2,5-Dimethylbenzoic acid
IUPAC: 2,5-dimethylbenzoic acid
English name: 2,5-Dimethylbenzoic acid
Molecular formula: C9H10O2
Molecular weight: 150.17

Names & synonyms

2,5-DIMETHYLBENZOIC ACID610-72-0Benzoic acid, 2,5-dimethyl-Isoxylic acid2,5-DiMethyl-Benzoic Acid2-Carboxy-1,4-dimethylbenzeneRKE5PMK0H62,5-dimethylbenzenecarboxylic acidEINECS 210-235-2DTXSID2060591CHEBI:64825RefChem:444569

Show more names

P-XYLYLIC ACIDTIMTEC-BB SBB008434RARECHEM AL BO 00342,5-dimethylbenzoateOTAVA-BB BB7019091163LABOTEST-BB LT011482772,5-dimethyl-benzoicaci

DTXCID7042938210-235-22,5-Dimethyl benzoic acidMFCD000024822,5-Dimethylbenzoicacidp-Xylene-2-carboxylic AcidUNII-RKE5PMK0H62-Carboxy-1,4-dimethylbenzene; Isoxylic Acid; 2,5-Dimethyl-benzoic Acid;

Database identifiers

CAS: 610-72-0
PubChem CID: 11892
DTXSID: DTXSID2060591
ChEBI: CHEBI:64825
UNII: RKE5PMK0H6
EC Number: 210-235-2
Nikkaji: J99.992J

Properties

Computed structural properties

XLogP: 2.2
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

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: 132 · 132-134 °C (lit.)
Boiling point: 268 °C · 268 °C (lit.)
Density: 1 · 1,069 g/cm3
refractive index: 1.5188 · 1.5188 (estimate)
Flash point: 268 °C · 268°C subl.
storage temp.: Sealed in dry,Room Temperature
solubility: Solubility - Very faint turbidity with Methanol.
pka: 3.99 · pKa: 3.990(25°C)
form: Crystalline Powder
color: White to off-white
Water Solubility: 0.18 g/L · 0.18g/L(25 ºC)
BRN: 971588 · 971588
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
SMILES: Cc1ccc(C)c(c1)C(O)=O
CAS DataBase Reference: 610 · 610-72-0(CAS DataBase Reference)
FDA UNII: 5 PMK0H6 · RKE5PMK0H6
NIST Chemistry Reference: 2 · Benzoic acid, 2,5-dimethyl-(610-72-0)
EPA Substance Registry System: 2 · Benzoic acid, 2,5-dimethyl- (610-72-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 g-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338 · P280g-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P280g-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 2,5-dimethyl-: INACTIVE

Applications

Uses2,5-Dimethylbenzoic acid was used in the synthesis of new derivatives of [24]paracyclophane. It was used as starting reagent in the synthesis of methyl 2,5-dimethylbenzoate.

General Description2,5-Dimethylbenzoic acid is a metabolite of pseudocumene (1,2,4-trimethylbenzene).