6-Nitrophthalide

C₈H₅NO₄CAS 610-93-5179.13 g/mol

Open in Covalent MOL file

Ester Lactone Nitro

Properties

Molecular formula: C₈H₅NO₄
Molar mass: 179.13 g/mol
Exact mass: 179.0219 Da
Melting point: 145 °C
logP: 1.27Crippen estimate
Polar surface area: 69.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled16.7% of notifiers
H302 Harmful if swallowed16.7% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled16.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

610-93-5

SMILES

O=C1OCc2ccc([N+](=O)[O-])cc21

InChIKey

RNWGZXAHUPFXLL-UHFFFAOYSA-N

InChI

InChI=1S/C8H5NO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3H,4H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

1(3H)-Isobenzofuranone, 6-nitro-
Phthalide, 6-nitro-
6-Nitro-1(3H)-isobenzofuranone
NSC 11332

Work with 6-Nitrophthalide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Nitrophthalic anhydride5466-84-259 % similar Ethyl 2-chloro-5-nitrobenzoate16588-17-357 % similar 6-Nitroindanone24623-24-355 % similar Dimethyl 4-nitrophthalate610-22-055 % similar 2,7-Dinitro-9-fluorenone31551-45-854 % similar 6-Nitro-isoindolin-1-one110568-64-453 % similar 6-Bromo-3 H-isobenzofuran-1-one19477-73-753 % similar 6-Aminophthalide57319-65-053 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Hydroxy isatoic anhydride195986-91-5 5-(2-Furyl)isoxazole-3-carboxylic acid98434-06-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook