CAS 6328-00-3 4-(3-Nitrophenyl)-4-oxobutanoic acid (HCID 229505)

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Basic information

CAS: 6328-00-3
Standard SMILES: O=C(O)CCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: VNDVLOPITGDGOG-UHFFFAOYSA-N
Molecular formula: C10H9NO5
Average molar mass: 223.18 g/mol
Monoisotopic mass: 223.04807239

Names & identifiers

Preferred name: 4-(3-Nitrophenyl)-4-oxobutanoic acid
IUPAC: 4-(3-nitrophenyl)-4-oxobutanoic acid
English name: 3-Nitro-gamma-oxo-benzenebutanoic acid
Molecular formula: C10H9NO5
Molecular weight: 223.18

Names & synonyms

4-(3-Nitrophenyl)-4-oxobutanoic acid6328-00-3DTXSID102818434-{3-nitrophenyl}-4-oxobutanoic acidRefChem:513377DTXCID70232997868-293-5Propionic acid, 3-(m-nitrobenzoyl)-CHEMBL138934Benzenebutanoic acid, 3-nitro-.gamma.-oxo-3-(m-Nitrobenzoyl)propionic acid4-(3-nitrophenyl)-4-oxo-butanoic acid

Show more names

NSC 44437γ-Oxo-3-nitrobenzenebutyric acid3-(m-Nitrobenzoyl)propanoic acid3-(3-Nitrobenzoyl)propionic acid4-(3-Nitrophenyl)-4-oxobutyric acid4-Oxo-4-(3-nitrophenyl)butanoic acid

4-(3-Nitro-phenyl)-4-oxo-butyric acidNSC23237MFCD00130066CBMicro_048874Cambridge id 6131881Oprea1_343426Oprea1_492000SCHEMBL7406991

Database identifiers

CAS: 6328-00-3
PubChem CID: 229505
DTXSID: DTXSID10281843
ChEMBL: CHEMBL138934

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 100 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 296

Physicochemical properties

Melting point: 165 · 165-166℃
Boiling point: 404 ℃ · 404℃
Density: 1.391 · 1.391
Flash point: 177 ℃ · 177℃
pka: 4.34 · 4.34±0.17(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H335-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P