CAS 34087-02-0 4-Nitro-1,8-naphthalic anhydride (HCID 81150)

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Basic information

CAS: 34087-02-0
Standard SMILES: O=C1OC(=O)c2ccc([N+](=O)[O-])c3cccc1c23
InChIKey: LKOZHLXUWUBRDK-UHFFFAOYSA-N
Molecular formula: C12H5NO5
Average molar mass: 243.17 g/mol
Monoisotopic mass: 243.01677226

Overview

used to detect cysteine; structure in first source

Names & identifiers

Preferred name: 4-Nitro-1,8-naphthalic anhydride
IUPAC: 8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
English name: 6-nitro-1H,3H-naphtho[1,8-cd]pyran-1,3-dione
Molecular formula: C12H5NO5
Molecular weight: 243.17

Names & synonyms

4-Nitro-1,8-naphthalic anhydride6642-29-16-nitro-1H,3H-naphtho[1,8-cd]pyran-1,3-dione6-Nitro-1H,3H-naphtho(1,8-cd)pyran-1,3-dioneNSC-153563C7AG4U84MDTXSID20216641RefChem:544067DTXCID50139132229-659-4811-374-76-Nitrobenzo[de]isochromene-1,3-dione

Show more names

NSC 153564-Nitronaphthalic anhydride5-Nitronaphthalic anhydride4-Nitro-1,8-naphthalic anhydride 95%4-Nitro-1,8-naphthalenedicarboxylic anhydride4-Nitro-1,8-naphthalic anhydride,4-Nitronaphthalene-1,8-dicarboxylic anhydride

4-Nitronaphthalene-1,8-dicarboxylic anhydrideMFCD000134466-nitro-1h,3h-benzo[de]isochromene-1,3-dione8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 6-nitro-EINECS 229-659-4SCHEMBL1892650SCHEMBL30582767

Database identifiers

CAS: 34087-02-0、6642-29-1

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 89.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 18
Formal charge: 0
Complexity: 415

Physicochemical properties

Melting point: 226 · 226-229 °C (lit.)
Boiling point: 509.9 · 509.9±33.0 °C(Predicted)
Density: 1.637 · 1.637±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder
color: Dark yellow
BRN: 237909 · 237909
InChI: 1S/C12H5NO5/c14-11-7-3-1-2-6-9(13(16)17)5-4-8(10(6)7)12(15)18-11/h1-5H
InChIKey: LKOZHLXUWUBRDK-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc2C(=O)OC(=O)c3cccc1c23
FDA UNII: 3 C7AG4U84M · 3C7AG4U84M
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 6 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Hazard information

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2932990090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Nitro-1,8-naphthalic anhydride can be used:As a precursor to synthesize N-phenyl-amino-1,8-naphthalimide based fluorescent chemosensor to detect nitro-antibiotics at ppb level.As a building block to synthesize shape memory polymers due to its ability to undergo Diels-Alder reactionAs a fluorochrome substrate for nitrogen reductase for noninvasive hypoxia imaging in cancer detection.As a precursor to synthesize amphiphilic naphthalimide dyes with good color brilliancy.