3-Chloroisatoic anhydride

HCID 517535

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Basic information

CAS: 63497-60-9
Standard SMILES: O=c1[nH]c2c(Cl)cccc2c(=O)o1
InChIKey: ORYNBDLURYDZFM-UHFFFAOYSA-N
Molecular formula: C8H4ClNO3
Average molar mass: 197.57 g/mol
Monoisotopic mass: 196.98797067

Names & identifiers

Preferred name: 3-Chloroisatoic anhydride
IUPAC: 8-chloro-1H-3,1-benzoxazine-2,4-dione
English name: IFLAB-BB F1962-0261
Molecular formula: C8H4ClNO3
Molecular weight: 197.58

Names & synonyms

63497-60-93-Chloroisatoic anhydrideDTXSID20333701RefChem:278604DTXCID90284791624-153-38-Chloro-1H-benzo[D][1,3]oxazine-2,4-dione8-chloro-1H-3,1-benzoxazine-2,4-dione8-chloro-2H-3,1-benzoxazine-2,4(1H)-dioneMFCD068097858-Chloro-2-hydroxy-4H-benzo[d][1,3]oxazin-4-oneSTK787279

Show more names

IFLAB-BB F1962-02613-Chloro-2H-3,1-benzoxazine-2,4(1H)-dione2H-3,1-Benzoxazine-2,4(1H)-dione, 8-chloro-

AKOS000275334AKOS0056604348-chloro-2-hydroxy-4H-3,1-benzoxazin-4-oneAB00677694-01F1962-0261Z9108408468-chloro-1H-benzo[d]1,3-oxazaperhydroine-2,4-dione8-chloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

Database identifiers

CAS: 63497-60-9
PubChem CID: 517535
DTXSID: DTXSID20333701
EC Number: 624-153-3

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: 227 · 227-232 °C
Density: 1.54 · 1.540±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
form: crystalline powder
pka: 9.7 · 9.70±0.20(Predicted)
color: White to off white, dusty
InChI: 1S/C8H4ClNO3/c9-5-3-1-2-4-6(5)10-8(12)13-7(4)11/h1-3H,(H,10,12)
InChIKey: ORYNBDLURYDZFM-UHFFFAOYSA-N
SMILES: Clc1cccc2C(=O)OC(=O)Nc12
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26
WGK Germany: 3 · 3
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.