1,2,3-Benzenetricarboxylic acid

HCID 11288CAS 569-51-7

Substructure search Find similar structures

Basic information

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 Å²
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: 275 nm · 275nm(MeOH)(lit.)
BRN: 2214816 · 2214816
CAS DataBase Reference: 569 · 569-51-7(CAS DataBase Reference)
FDA UNII: 8 PTZ7M8 · CKU8PTZ7M8
NIST Chemistry Reference: 1 · 1,2,3-Benzenetricarboxylic acid(569-51-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P362+P364-P301+P312+P330-P302+P352+P312-P304+P340+P312
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
HS Code: 2917399590 · 2917399590

Safety & regulation

GHS classification

GHS Classification · 4 items

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