CAS 4692-99-3 5-Methylisatoic anhydride (HCID 294478)

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Basic information

CAS: 4692-99-3
Standard SMILES: Cc1ccc2[nH]c(=O)oc(=O)c2c1
InChIKey: IIXZSGIPOINDJO-UHFFFAOYSA-N
Molecular formula: C9H7NO3
Average molar mass: 177.16 g/mol
Monoisotopic mass: 177.04259308

Names & identifiers

Preferred name: 5-Methylisatoic anhydride
IUPAC: 6-methyl-1H-3,1-benzoxazine-2,4-dione
English name: 6-Methyl isatinic anhydride
Molecular formula: C9H7NO3
Molecular weight: 177.16

Names & synonyms

4692-99-35-Methylisatoic anhydride6-methyl-1h-benzo[d][1,3]oxazine-2,4-dione6-methyl-1H-3,1-benzoxazine-2,4-dione6-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dioneMFCD068097836-methyl-2H-3,1-benzoxazine-2,4(1H)-dioneNSC163034F1943-00406-methyl-1H-benzo[d]1,3-oxazaperhydroine-2,4-dione2H-3,1-Benzoxazine-2,4(1H)-dione, 6-methyl-5-Methyl-isatoic Anhydride

Show more names

6-METHYLISATINBUTTPARK 148\07-036-methylindigo carmine6-Methylisatoic anhydride6-Methyl isatinic anhydride5-METHYL ISATINIC ANHYDRIDE6-methyl-1H-3,1-benzoxazine-2,4-quinone5-Methyl-1H-benzo[d][1,3]oxazine-2,4-dione

5-methylisatoic acid anhydrideSCHEMBL1202291SCHEMBL29891596DTXSID80963700IIXZSGIPOINDJO-UHFFFAOYSA-NSMSSF-0044436SBB040060STK895253

Database identifiers

CAS: 4692-99-3
PubChem CID: 294478
DTXSID: DTXSID80963700
EC Number: 676-117-1
Nikkaji: J274.588G

Properties

Computed structural properties

XLogP: 1.1
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: 251

Physicochemical properties

Melting point: 255 · 255-258 °C (decomp)(Solv: 1,4-dioxane (123-91-1); acetic acid (64-19-7))
Density: 1.335 · 1.335±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: solid
pka: 11.1 · 11.10±0.20(Predicted)
Appearance: Light brown to brown Solid
InChI: 1S/C9H7NO2/c1-5-2-3-6-7(4-5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
InChIKey: VFJUMJDSHGVFAH-UHFFFAOYSA-N
SMILES: Cc1ccc2C(=O)C(=O)Nc2c1
CAS DataBase Reference: 4692 · 4692-99-3(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.