4-Chlorophenylglyoxylic acid

HCID 145998

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Basic information

CAS: 7099-88-9
Standard SMILES: O=C(O)C(=O)c1ccc(Cl)cc1
InChIKey: RSAXVDMWQCQTDT-UHFFFAOYSA-N
Molecular formula: C8H5ClO3
Average molar mass: 184.57 g/mol
Monoisotopic mass: 183.9927217

Names & identifiers

Preferred name: 4-Chlorophenylglyoxylic acid
IUPAC: 2-(4-chlorophenyl)-2-oxoacetic acid
English name: 4-Chlorobenzoylformic acid
Molecular formula: C8H5ClO3
Molecular weight: 184.58

Names & synonyms

2-(4-chlorophenyl)-2-oxoacetic acid7099-88-94-Chlorobenzoylformic acid4-Chlorophenylglyoxylic acid(p-Chlorophenyl)glyoxylic acidBenzeneacetic acid, 4-chloro-alpha-oxo-5UYN4689MX(4-Chloro-phenyl)-oxo-acetic acidDTXSID80221216P-CHLOROPHENYLGLYOXYLIC ACIDCHLOROPHENYL)GLYOXYLIC ACID, (P-4-CHLORO-.ALPHA.-OXOBENZENEACETIC ACID

Show more names

Benzeneacetic acid, 4-chloro-α-oxo-4-chloro-alpha-oxo-benzeneacetic acid

RefChem:522051DTXCID801437074-CHLORO-ALPHA-OXOBENZENEACETIC ACID837-127-3(4-Chlorophenyl)(oxo)acetic acidMFCD026563972-(4-Chlorophenyl)-2-oxoaceticacid(4 chlorophenyl)(oxo)acetic acid

Database identifiers

CAS: 7099-88-9
PubChem CID: 145998
DTXSID: DTXSID80221216
ChEMBL: CHEMBL341212
UNII: 5UYN4689MX
EC Number: 837-127-3
Nikkaji: J1.242.243A

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 194

Physicochemical properties

Melting point: 94.5 · 94.5-95 °C
Boiling point: 129 · 129-132 °C(Press: 0.5 Torr)
Density: 1.447 · 1.447±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.03 · 2.03±0.54(Predicted)
Appearance: White to off-white Solid
FDA UNII: 5 UYN4689MX · 5UYN4689MX
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H302
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
HS Code: 2918300090 · 2918300090

Safety & regulation

GHS classification

GHS Classification · 4 items

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

hs_code: 2918300090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335-H302
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications · 1 item

Uses(4-Chlorophenyl)glyoxylic acid is a pharmaceutical intermediate that can be prepared in two steps from chlorobenzene and ethyl 2-chloro-2-oxoacetate. It can be used to prepare a compound that can be used to treat conditions associated with KIT and PDGFR.