3-Methylbenzene-1,2-dicarboxylic acid
Basic information
- CAS
37102-74-2- Standard SMILES
Cc1cccc(C(=O)O)c1C(=O)O- InChIKey
IBFJDBNISOJRCW-UHFFFAOYSA-N- Molecular formula
- C9H8O4
- Average molar mass
- 180.16 g/mol
- Monoisotopic mass
- 180.04225873
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3-Methylbenzene-1,2-dicarboxylic acid
- IUPAC
- 3-methylphthalic acid
- English name
- 3-methylphthalate
- Molecular formula
- C9H8O4
- Molecular weight
- 180.16
Names & synonyms
37102-74-23-Methylphthalate3-Methylbenzene-1,2-dicarboxylic acidDTXSID80958272RefChem:94953DTXCID901386183858-305-73-METHYLPHTHALIC ACIDMFCD193015461,2-Benzenedicarboxylic acid, 3-methyl-3-methylbenzene-1,2-dicarboxylate3-Methyl-1,2-benzenedicarboxylic Acid; 3-Methyl-phthalic Acid
Show more names
3-Methylphthalic acid - [M71805]
3-Methyl-1,2-benzenedicarboxylic acid3-methyl phthalic acid3-methyl-phthalic acid3-METHYLPHTHALICACIDSCHEMBL80110CHEMBL569257SCHEMBL3949776SCHEMBL7771345
Database identifiers
- CAS
37102-74-2- PubChem CID
- 35357
- DTXSID
DTXSID80958272- ChEMBL
CHEMBL569257- EC Number
- 858-305-7
- Nikkaji
- J136.386G
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Melting point
- 157 · 157-158℃
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Chloroform
- form
- Solid
- color
- Off-White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses3-Methylphthalic Acid is a by-product during the synthesis of 3-Methylhexahydrophthalic Anhydride (M312385), a useful reagent for the synthesis ofgeometrical isomers of 1,2,3-trimethylcyclohexane. It can also be used to preparehydroxycarbamoyl carboxylic acids for the flotation of diaspore and aluminosilicate minerals.
Upstream & downstream products
Downstream products
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Related reactions
1 records
Compound notes
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