2,3,4-Trimethylbenzoic acid
Basic information
- CAS
1076-47-7- Standard SMILES
Cc1ccc(C(=O)O)c(C)c1C- InChIKey
HDIJZFORGDBEKL-UHFFFAOYSA-N- Molecular formula
- C10H12O2
- Average molar mass
- 164.2 g/mol
- Monoisotopic mass
- 164.08372962
Overview
2,3,4-Trimethylbenzoic acid has been reported in Molopospermum peloponnesiacum with data available.
Names & identifiers
- Preferred name
- 2,3,4-Trimethylbenzoic acid
- IUPAC
- 2,3,4-trimethylbenzoic acid
- English name
- 2,3,4-TRIMETHYLBENZOICACID
- Molecular formula
- C10H12O2
- Molecular weight
- 164.2
Names & synonyms
2,3,4-TRIMETHYLBENZOIC ACID1076-47-7DTXSID80148111RefChem:813362,3,4-trimethylbenzoateDTXCID50706022,3,4-TRIMETHYLBENZOICACIDBenzoic acid, 2,3,4-trimethyl-MFCD20638198trimethylbenzoic acidSCHEMBL2422622,3,4-Trimethyl-benzoic acid
Show more names
SCHEMBL1259607SCHEMBL29370019AKOS022636802AS-47036SY241661DB-355088CS-0130735F11631
Database identifiers
- CAS
1076-47-7- PubChem CID
- 14103
- DTXSID
DTXSID80148111- Nikkaji
- J134.632F
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)
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Related reactions
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Compound notes
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