CAS 632-46-2 2,6-Dimethylbenzoic acid (HCID 12439)

Overview

2,6-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 6. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,6-dimethylbenzoate.

Names & identifiers

Preferred name: 2,6-Dimethylbenzoic acid
IUPAC: 2,6-dimethylbenzoic acid
English name: 2,6-Dimethylbenzoic acid
Molecular formula: C9H10O2
Molecular weight: 150.17

Names & synonyms

2,6-DIMETHYLBENZOIC ACID632-46-2Benzoic acid, 2,6-dimethyl-2,6-Dimethylbenzoicacid2,6-DiMethyl-Benzoic AcidMFCD00002483Thiophanate Ethyl-d102,6-Dimethylbenzoic Acid-d62,6-dimethylbenzene carboxylic acid58310-17-1m-Xylene-2-carboxylic Acid2,6-dimethyl benzoic acid

Show more names

2,6-DiMethybenzoic acidVIC-M-XYLYLIC ACIDRARECHEM AL BO 0401TIMTEC-BB SBB0078812,6-dimethyl-benzoicaci2,6－dimetnylbenzoic acid2,6-DimethylbenzoicAcid>Benzoic acid, 2,6-dimethyl-

22KHJ5PY4KSCHEMBL355272SCHEMBL5021872-Carboxy-1,3-dimethylbenzeneSCHEMBL4278064SCHEMBL4730604CHEBI:64827DTXSID10212551

Database identifiers

CAS: 632-46-2
PubChem CID: 12439
DTXSID: DTXSID10212551
ChEBI: CHEBI:64827
UNII: 22KHJ5PY4K
EC Number: 211-177-0
Nikkaji: J83.361D

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: 144

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.21

Physicochemical properties

Melting point: 114 · 114-116 °C (lit.)
Boiling point: 160 °C · 160 °C / 17mmHg
Density: 1.0937 · 1.0937 (estimate)
refractive index: 1.5236 · 1.5236 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
pka: 3.362 · pKa: 3.362(25°C)
color: White to pale cream
BRN: 1863791 · 1863791
InChI: InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: HCBHQDKBSKYGCK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(C)C=CC=C1C
LogP: 2.21 · 2.210
CAS DataBase Reference: 632 · 632-46-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: 2 · Benzoic acid, 2,6-dimethyl-(632-46-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-24/25
WGK Germany: 3 · 3
RTECS: 8734010 · DG8734010
HS Code: 29163900 · 29163900
Storage Class: 11 · 11 - Combustible Solids

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzoic acid, 2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: DG8734010
hs_code: 29163900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338

Chemistry & industry

Applications · 3 items

UsesBenzoic acid derivative used in the preparation of antiinflammatory and antirheumatic agents. A potential geothermal tracer.

Uses2,6-Dimethylbenzoic acid is a benzoic acid derivative used in the preparation of antiinflammatory and antirheumatic agents. And it is also a potential geothermal tracer.

General DescriptionCrystal structure of 2,6-dimethylbenzoic acid was studied by three-dimensional X-ray methods.