4-Methylphthalic acid
Basic information
- CAS
4316-23-8- Standard SMILES
Cc1ccc(C(=O)O)c(C(=O)O)c1- InChIKey
CWJJAFQCTXFSTA-UHFFFAOYSA-N- Molecular formula
- C9H8O4
- Average molar mass
- 180.16 g/mol
- Monoisotopic mass
- 180.04225873
Overview
RN given refers to parent acid
Names & identifiers
- Preferred name
- 4-Methylphthalic acid
- IUPAC
- 4-methylphthalic acid
- English name
- 4-Methylphthalic acid
- Molecular formula
- C9H8O4
- Molecular weight
- 180.16
Names & synonyms
4-METHYLPHTHALIC ACID4316-23-8Phthalic acid, 4-methyl-1,2-Benzenedicarboxylic acid, 4-methyl-4-Methyl-o-phthalate4-Methyl-1,2-benzenedicarboxylic acidRDR8D8Q6WGNSC-83573DTXSID4063406RefChem:525506DTXCID2040236224-333-8
Show more names
4MPA4-methylphthalateRARECHEM AL BO 09814-METHYLPHTALIC ACID4-MethylphthalicAcid>Phthalic acid, 4-methyl-4-Methy-o-lphthalic acid4-Methylphthalic acid,99%
4-methylbenzene-1,2-dicarboxylic acid4-METHYL PHTHALIC ACIDMFCD000419464-Methyl-phthalic acid4-MethylphthalicAcidEINECS 224-333-8NSC 83573UNII-RDR8D8Q6WG
Database identifiers
- CAS
4316-23-8- PubChem CID
- 20310
- DTXSID
DTXSID4063406- ChEMBL
CHEMBL571530- UNII
- RDR8D8Q6WG
- EC Number
- 224-333-8
- Nikkaji
- J101.874D
Properties
Computed structural properties
- XLogP
- 2.3
- 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
- 146 · 146-148 °C (lit.)
- Boiling point
- 232.96 °C · 232.96°C (rough estimate)
- Density
- 1.1987 · 1.1987 (rough estimate)
- refractive index
- 1.4209 · 1.4209 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to lump
- pka
- 3.32 · 3.32±0.10(Predicted)
- color
- White to Light yellow
- Water Solubility
- 3.984 g/L · 3.984g/L(room temperature)
- InChI
- 1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
- InChIKey
- CWJJAFQCTXFSTA-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C(O)=O)c(c1)C(O)=O
- CAS DataBase Reference
- 4316 · 4316-23-8(CAS DataBase Reference)
- FDA UNII
- 8 D8Q6WG · RDR8D8Q6WG
- NIST Chemistry Reference
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
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2917399090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,2-Benzenedicarboxylic acid, 4-methyl-: ACTIVE
Applications
Uses4-Methylphthalic acid is an intermediate in the production of the herbicide imidacloprid.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
1 records
Compound notes
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