1,2,3-Benzenetricarboxylic acid
Basic information
- CAS
569-51-7- Standard SMILES
O=C(O)c1cccc(C(=O)O)c1C(=O)O- InChIKey
UJMDYLWCYJJYMO-UHFFFAOYSA-N- Molecular formula
- C9H6O6
- Average molar mass
- 210.14 g/mol
- Monoisotopic mass
- 210.01643791
Overview
structure given in first source; inhibits phosphoenolpyruvate carboxykinase
Names & identifiers
- Preferred name
- 1,2,3-Benzenetricarboxylic acid
- IUPAC
- benzene-1,2,3-tricarboxylic acid
- English name
- 1,2,3-Benzenetricarboxylic acid
- Molecular formula
- C9H6O6
- Molecular weight
- 210.14
Names & synonyms
569-51-71,2,3-Benzenetricarboxylic acidHEMIMELLITIC ACID1,2,3-TricarboxybenzeneCKU8PTZ7M8Benzene 1,2,3-tricarboxylic acidNSC-401092DTXSID901018142RefChem:4106671,2,3-benzyltricarboxylateDTXCID701486209-317-0
Show more names
1,2,3-benzene AcidHemimelliticacid,96%1,2,3-benzenetrimacetic acidBenzene-1,2,3-tricarboxylicaci
Benzene-1,2,3-tricarboxylic acid1,2,3-Tribenzoic acidMFCD00002468Benzene-123-tricarboxylic acid1,2,3-benzenetricarboxylate1,2,3-BENZENTRICARBOXYLIC ACIDBenzenetricarboxylic acidUNII-CKU8PTZ7M8
Database identifiers
- CAS
569-51-7- PubChem CID
- 11288
- DTXSID
DTXSID901018142- ChEMBL
CHEMBL1161013- UNII
- CKU8PTZ7M8
- EC Number
- 209-317-0
- Nikkaji
- J6.530G
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
- 275
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
Vapor Pressure0.00000003 [mmHg]
Physical DescriptionWhite to almost white crystalline powder; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 195 °C · ~195 °C (dec.)
- Boiling point
- 309.65 °C · 309.65°C (rough estimate)
- Density
- 1.546 · 1.5460
- refractive index
- 1.663 · 1.6630 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 1 · pK1: 2.88;pK2: 4.75;pK3: 7.13 (25°C)
- color
- White to Almost white
- Water Solubility
- 30.6 g/L · 30.6g/L(19 ºC)
- λmax
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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn irritant; [Acros Organics MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 2917399590
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Hazard statements
- H302+H312+H332
- Precautionary statements
- P501-P261-P270-P271-P264-P280-P362+P364-P301+P312+P330-P302+P352+P312-P304+P340+P312
Chemistry & industry
Applications
Uses1,2,3-Benzenetricarboxylic acid can be used as an intermediate for material crystal.
Upstream & downstream products
Downstream products
Related reactions
7 records
Compound notes
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