6-Nitrophthalide

HCID 223584

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 610-93-5
Standard SMILES: O=C1OCc2ccc([N+](=O)[O-])cc21
InChIKey: RNWGZXAHUPFXLL-UHFFFAOYSA-N
Molecular formula: C8H5NO4
Average molar mass: 179.13 g/mol
Monoisotopic mass: 179.02185764

Names & identifiers

Preferred name: 6-Nitrophthalide
IUPAC: 6-nitro-3H-2-benzofuran-1-one
English name: 6-Nitrophthalide
Molecular formula: C8H5NO4
Molecular weight: 179.13

Names & synonyms

6-Nitrophthalide610-93-56-nitro-1,3-dihydro-2-benzofuran-1-oneNSC 113321,3-Dihydro-6-nitrobenzo[c]furan-1-one1,3-Dihydro-6-nitrobenzo(c)furan-1-oneRefChem:544099676-656-26-Nitroisobenzofuran-1(3H)-one6-Nitro-3H-isobenzofuran-1-one6-nitro-3H-2-benzofuran-1-oneMFCD00033529

Show more names

AKOS 237-806-NITROPHTALIDEBUTTPARK 33\04-92RARECHEM AR PA 00386-Nitrophthalide,97%6-Nitrophthalide, 97% 1GR

6-nitro-1(3H)-isobenzofuranone1(3H)-Isobenzofuranone, 6-nitro-6-Nitro-2-benzofuran-1(3H)-one35QB7T32YCPhthalide, 6-nitro-NSC11332Maybridge1_005101NSC-11332

Database identifiers

CAS: 610-93-5
PubChem CID: 223584
DTXSID: DTXSID00870684
ChEMBL: CHEMBL2144021
UNII: 35QB7T32YC
EC Number: 676-656-2
Nikkaji: J95.080G

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 247

Physicochemical properties

Melting point: 140 · 140-145 °C(lit.)
Boiling point: 311.63 °C · 311.63°C (rough estimate)
Density: 1.4908 · 1.4908 (rough estimate)
refractive index: 1.516 · 1.5160 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
color: Pale yellow
Water Solubility: 0.4 g/L · 0.4g/L(25 ºC)
CAS DataBase Reference: 610 · 610-93-5(CAS DataBase Reference)
FDA UNII: 35 QB7T32YC · 35QB7T32YC
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 24 · 24/25-37-26
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29322090 · 29322090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Safety data

wgk: 3
hs_code: 29322090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-37-26
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses6-Nitrophthalide is a fluorescent heterocycle that can be used as a probe for specific inhibition. It is homologous to other fluorescent probes such as fluorescein, nitrobenzene, and nitrophenol. It has been shown to have inhibitory properties against triazole and dipole, which are catalytic asymmetric. 6-Nitrophthalide has also been shown to have the ability to inhibit the oxidation of aldehydes.