2,3,6-Trimethylbenzoic acid
Basic information
- CAS
2529-36-4- Standard SMILES
Cc1ccc(C)c(C(=O)O)c1C- InChIKey
JRUKSSBDIZXQDX-UHFFFAOYSA-N- Molecular formula
- C10H12O2
- Average molar mass
- 164.2 g/mol
- Monoisotopic mass
- 164.08372962
Overview
2,3,6-Trimethylbenzoic acid has been reported in Molopospermum peloponnesiacum with data available.
Names & identifiers
- Preferred name
- 2,3,6-Trimethylbenzoic acid
- IUPAC
- 2,3,6-trimethylbenzoic acid
- English name
- 2,3,6-Trimethylbenzoic acid
- Molecular formula
- C10H12O2
- Molecular weight
- 164.2
Names & synonyms
2,3,6-TRIMETHYLBENZOIC ACID2529-36-4DTXSID60179928RefChem:81451DTXCID20102419816-348-9JRUKSSBDIZXQDX-UHFFFAOYSA-N2535-06-0Benzoic acid, 2,3,6-trimethyl-2,3,6-Trimethyl-benzoic acidSCHEMBL1257804SCHEMBL1257806
Show more names
BENZOIC ACID,2,3,6-TRIMETHYL-
SCHEMBL316438522,3,6-TRIMETHYLBENZOICACIDCAA52936AKOS022636810CS-0450382EN300-142578G45771AE-562/43460170
Database identifiers
- CAS
2529-36-4- PubChem CID
- 17314
- DTXSID
DTXSID60179928- EC Number
- 816-348-9
- Nikkaji
- J134.631H
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 177
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 105.65 °C · 105.65°C (estimate)
- Boiling point
- 288.61 °C · 288.61°C (estimate)
- Density
- 1.067 · 1.0670 (estimate)
- refractive index
- 1.5198 · 1.5198 (estimate)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319-H335-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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