Basic information
- CAS
619-04-5- Standard SMILES
Cc1ccc(C(=O)O)cc1C- InChIKey
OPVAJFQBSDUNQA-UHFFFAOYSA-N- Molecular formula
- C9H10O2
- Average molar mass
- 150.17 g/mol
- Monoisotopic mass
- 150.06807956
Overview
3,4-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,4-dimethylbenzoate.
Names & identifiers
- Preferred name
- 3,4-Dimethylbenzoic acid
- IUPAC
- 3,4-dimethylbenzoic acid
- English name
- 3,4-Dimethylbenzoic acid
- Molecular formula
- C9H10O2
- Molecular weight
- 150.17
Names & synonyms
3,4-DIMETHYLBENZOIC ACID619-04-5Benzoic acid, 3,4-dimethyl-Z2TCZ088AVDTXSID5060693CHEBI:64818RefChem:91209DTXCID2043165210-576-73,4-DiMethyl-Benzoic AcidMFCD00002524o-Xylene-4-carboxylic Acid
Show more names
Xylylic acid3,4-dimethylbenzoate50G/200G/1KGAKOS BBS-00007820Paraxy lylic acidASYM-O-XYLYLIC ACIDRARECHEM AL BO 0330unsyM-o-Xylylic acid3,4-dimethyl-benzoicaci3,4-DIMETHYLBENZOICAICD
1-Carboxy-3,4-dimethylbenzeneOPVAJFQBSDUNQA-UHFFFAOYSA-4-09-00-01803 (Beilstein Handbook Reference)CS-W018150NCGC00338539-01SY001153AE-562/402078163,4-Dimethylbenzoicacid
Database identifiers
- CAS
619-04-5- PubChem CID
- 12073
- DTXSID
DTXSID5060693- ChEBI
CHEBI:64818- UNII
- Z2TCZ088AV
- EC Number
- 210-576-7
- Nikkaji
- J83.362B
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 37.3 Ų
- 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
LogP2.95
Solubility0.129 mg/mL
Melting Point165 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 163 · 163-165 °C (lit.)
- Boiling point
- 271.51 °C · 271.51°C (estimate)
- Density
- 1.0937 · 1.0937 (estimate)
- refractive index
- 1.5188 · 1.5188 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.44 · 4.44±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to beige
- Water Solubility
- 129.2 mg/L · 129.2mg/L(temperature not stated)
- BRN
- 907267 · 907267
- InChI
- InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
- InChIKey
- OPVAJFQBSDUNQA-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(C)C(C)=C1
- CAS DataBase Reference
- 619 · 619-04-5(CAS DataBase Reference)
- FDA UNII
- 2 TCZ088AV · Z2TCZ088AV
- NIST Chemistry Reference
- 3 · Benzoic acid, 3,4-dimethyl-(619-04-5)
- EPA Substance Registry System
- 3 · 3,4-Dimethylbenzoic acid (619-04-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 280 g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 · P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 22 · 22-24/25-37/39-26
- WGK Germany
- 3 · 3
- RTECS
- 8734020 · DG8734020
- TSCA
- TSCA listed
- HS Code
- 29163900 · 29163900
- Storage Class
- 13 · 13 - Non Combustible Solids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.
Warning
H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (87.5%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DG8734020
- hs_code
- 29163900
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 22-24/25-37/39-26
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3,4-dimethyl-: ACTIVE
Applications
Uses3,4-Dimethylbenzoic acid (3,4-DMBA) can be used as a toxicological marker. In a study on the inhalation exposure of rats to pseudocumene (1,2,4-trimethylbenzene), 3,4-DMBA was identified as one of three dimethylbenzoic acid isomers produced by the metabolism of pseudocumene. Following hydrolysis, it was quantitatively measured in the lungs, liver, kidneys and urine, accounting for 51–62 per cent of the total DMBA isomers in urine [1]. Furthermore, it can also serve as an intermediate in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: A dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4.
Related reactions
51 records
Compound notes
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