CAS 1127-59-9 7-Methylisatin (HCID 14313)

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Basic information

CAS: 1127-59-9
Standard SMILES: Cc1cccc2c1NC(=O)C2=O
InChIKey: UEHZKEABUOAZSH-UHFFFAOYSA-N
Molecular formula: C9H7NO2
Average molar mass: 161.16 g/mol
Monoisotopic mass: 161.04767846

Names & identifiers

Preferred name: 7-Methylisatin
IUPAC: 7-methyl-1H-indole-2,3-dione
English name: 7-Methyl-1H-indole-2,3-dione
Molecular formula: C9H7NO2
Molecular weight: 161.16

Names & synonyms

7-Methylisatin1127-59-97-Methyl-1H-indole-2,3-dione1H-Indole-2,3-dione, 7-methyl-7-Methyl-2,3-indolinedione7-Methyl-indole-2,3-dioneINDOLE-2,3-DIONE, 7-METHYL-NSC 3161NSC-3161EINECS 214-431-9C35A9KWT4GBRN 0128145

Show more names

7-Methylindoline-2,3-dioneAKOS BB-69107-Methylsatin7-METHYLISATINEBUTTPARK 76\07-21IFLAB-BB F0452-54097-methyl-indole-3-dione7-methyl-1h-indole-3-dione

DTXSID7074456AI3-61860ISATIN, 7-METHYL-7-METHYL-2,3-DIHYDRO-2,3-DIOXOINDOLE5-21-11-00183 (Beilstein Handbook Reference)RefChem:546874DTXCID30333011H-Indole-2,3-dione, 7-methyl-(9CI)

Database identifiers

CAS: 1127-59-9
PubChem CID: 14313
DTXSID: DTXSID7074456
ChEMBL: CHEMBL224884
UNII: C35A9KWT4G
EC Number: 214-431-9
Nikkaji: J64.784E

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 237

Physicochemical properties

Melting point: 212 °C · 212 °C
Density: 1.301 · 1.301±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 10.42 · 10.42±0.20(Predicted)
form: Solid
color: Light yellow to orange
CAS DataBase Reference: 1127 · 1127-59-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 35 A9KWT4G · C35A9KWT4G
EPA Substance Registry System: 7 · 7-Methylisatin (1127-59-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319-H412
Precautionary statements: 273 · P273-P305+P351+P338
Hazard Codes: Xi
HazardClass

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.

Warning

H302 (97.6%): 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 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.