CAS 40928-13-0 4-Chloroisatoic anhydride (HCID 329105)

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Basic information

CAS: 40928-13-0
Standard SMILES: O=c1[nH]c2cc(Cl)ccc2c(=O)o1
InChIKey: QRUPDIJQZCABTC-UHFFFAOYSA-N
Molecular formula: C8H4ClNO3
Average molar mass: 197.57 g/mol
Monoisotopic mass: 196.98797067

Names & identifiers

Preferred name: 4-Chloroisatoic anhydride
IUPAC: 7-chloro-1H-3,1-benzoxazine-2,4-dione
English name: 4-Chloro-isatoic anhydride
Molecular formula: C8H4ClNO3
Molecular weight: 197.58

Names & synonyms

4-chloroisatoic anhydrideRefChem:521994624-747-240928-13-04-Chloro-isatoic anhydride7-chloro-1h-benzo[d][1,3]oxazine-2,4-dione7-chloro-1H-3,1-benzoxazine-2,4-dione7-chloro-2H-3,1-benzoxazine-2,4(1H)-dioneMFCD000904317-chloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione2H-3,1-Benzoxazine-2,4(1H)-dione, 7-chloro-AC-24014

Show more names

7-chloro-2H-benzo[d][1,3]oxazine-2,4(1H)-dioneAURORA KA-66966-CHLOROISATOIC ANHYDRIDE4-CHLOROISATONIC ANHYDRIDE4-Chloroisatoic Anhydride >7-chloro-1H-3,1-benzoxazine-2,4-dione7-chloro-1H-3,1-benzoxazine-2,4-quinone

SY021118C27907-Chloro-1,2-dihydro-4H-3,1-benzoxazine-2,4-dioneZ8391333967-Chloroisatoic anhydrideBCP21960NSC3102307-chloro-1H-3

Database identifiers

CAS: 40928-13-0
PubChem CID: 329105
DTXSID: DTXSID50317039
EC Number: 624-747-2
Nikkaji: J818.726F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 55.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 256

Physicochemical properties

Melting point: 255 · 255-259 °C
Density: 1.54 · 1.540±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Dimethylformamide
form: powder to crystal
pka: 9.95 · 9.95±0.20(Predicted)
color: White to Light yellow
InChI: 1S/C8H4ClNO3/c9-4-1-2-5-6(3-4)10-8(12)13-7(5)11/h1-3H,(H,10,12)
InChIKey: QRUPDIJQZCABTC-UHFFFAOYSA-N
SMILES: Clc1ccc2C(=O)OC(=O)Nc2c1
CAS DataBase Reference: 40928 · 40928-13-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.3%): 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)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.