Basic information
- CAS
528-44-9- Standard SMILES
O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1- InChIKey
ARCGXLSVLAOJQL-UHFFFAOYSA-N- Molecular formula
- C9H6O6
- Average molar mass
- 210.14 g/mol
- Monoisotopic mass
- 210.01643791
Names & identifiers
- Preferred name
- Trimellitic acid
- IUPAC
- benzene-1,2,4-tricarboxylic acid
- English name
- 1,2,4-Benzenetricarboxylic acid
- Molecular formula
- C9H6O6
- Molecular weight
- 210.14
Names & synonyms
1,2,4-Benzenetricarboxylic acid528-44-9Benzene-1,2,4-tricarboxylic acidTRIMELLITIC ACID1,2,4-Tricarboxybenzene4-Carboxyphthalic acid1,3,4-Benzenetricarboxylic acid1,4,5-Benzenetricarboxylic acidDTXSID30214877NVY29MQ5FNSC-72986DTXCID101487
Show more names
rimelliticaciTriMellitic aciTrimellitic Acid >4-carboxyphthalicacidBENZENETRICARBOXYLICACIDBenzol-1,2,4-tricarbonsure1,3,4-benzenetricarboxylicacid
CHEBI:166055RefChem:191724208-432-3Trimellic AcidMFCD000024701,2,4-BenzenetricarboxylicacidCAS-528-44-9EINECS 208-432-3
Database identifiers
- CAS
528-44-9- PubChem CID
- 10708
- DTXSID
DTXSID3021487- ChEMBL
CHEMBL296024- ChEBI
CHEBI:166055- UNII
- 7NVY29MQ5F
- EC Number
- 208-432-3
- Nikkaji
- J6.674E
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 297
Physicochemical properties
- Melting point
- 229 · 229-231 °C (dec.) (lit.)
- Boiling point
- 309.65 °C · 309.65°C (rough estimate)
- Density
- 1.4844 · 1.4844 (rough estimate)
- refractive index
- 1.663 · 1.6630 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 2.1 g/l · 2.1g/l
- form
- Crystalline Powder
- pka
- 1 · pK1: 2.52;pK2: 3.84;pK3: 5.20 (25°C)
- color
- White
- Water Solubility
- 2.1 G/100 · 2.1 G/100 ML (25 ºC)
- Merck
- 14 · 14,9702
- BRN
- 2214815 · 2214815
- InChI
- 1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
- InChIKey
- ARCGXLSVLAOJQL-UHFFFAOYSA-N
- SMILES
- OC(C1=C(C(O)=O)C=C(C(O)=O)C=C1)=O
- LogP
- 1.24 · 1.240 (est)
- Indirect Additives used in Food Contact Substances
- TRIMELLITIC ACID
- CAS DataBase Reference
- 528 · 528-44-9(CAS DataBase Reference)
- FDA 21 CFR
- 175.3 · 175.300; 175.320; 177.1390;177.2420
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 NVY29MQ5F · 7NVY29MQ5F
- NIST Chemistry Reference
- 1 · 1,2,4-Benzenetricarboxylic acid(528-44-9)
- EPA Substance Registry System
- 1 · 1,2,4-Benzenetricarboxylic acid (528-44-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 2 · 2
- RTECS
- 1980000 · DC1980000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29173990 · 29173990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DC1980000
- hs_code
- 29173990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- 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-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1,2,4-Benzenetricarboxylic acid (trimellitic acid) is generally used as carboxylate ligand in the synthesis of a wide range of metal-organic frameworks (MOFs). It can also be used to synthesize Ln3+ encapsulated nanocrystals which exhibit white-light luminescence.
UsesIntermediate in the preparation of resins, plasticizers, dyes, inks, adhesives.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Additional notes
DefinitionChEBI: Benzene substituted at the 1,2, and 4 positions by carboxy groups.
Related reactions
21 records
Compound notes
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