Indole-2,3-dione, 1-(hydroxymethyl)-
Basic information
- CAS
50899-59-7- Standard SMILES
O=C1C(=O)N(CO)c2ccccc21- InChIKey
MHGOPQDELUOKPE-UHFFFAOYSA-N- Molecular formula
- C9H7NO3
- Average molar mass
- 177.16 g/mol
- Monoisotopic mass
- 177.04259309
Names & identifiers
- Preferred name
- Indole-2,3-dione, 1-(hydroxymethyl)-
- IUPAC
- 1-(hydroxymethyl)indole-2,3-dione
- English name
- 1-(Hydroxymethyl)indoline-2,3-dione
- Molecular formula
- C9H7NO3
- Molecular weight
- 177.16
Names & synonyms
50899-59-71-(Hydroxymethyl)indole-2,3-dioneN-HydroxymethylisatinN-Hydroxymethylisatin [German]INDOLE-2,3-DIONE, 1-(HYDROXYMETHYL)-BRN 0153590DTXSID901989202-21-00-00338 (Beilstein Handbook Reference)RefChem:790958DTXCID50121411622-186-81-Hydroxymethyl-1H-indole-2,3-dione
Show more names
1-methylolisatin1-(HYDROXYMETHYL)ISATIN1-(hydroxymethyl)-indole-3-dione1-Hydroxymethyl-1h-indole-2,3-dion1H-Indole-2,3-dione,1-(hydroxymethyl)-
1-(hydroxymethyl)indoline-2,3-dione1-(Hydroxymethyl)-1H-indole-2,3-dione1-(hydroxymethyl)-2,3-dihydro-1H-indole-2,3-dioneMFCD000918211H-Indole-2,3-dione, 1-(hydroxymethyl)-F0346-0915HydroxymethylisatinIsatin-based compound, 3
Database identifiers
- CAS
50899-59-7- PubChem CID
- 39834
- DTXSID
DTXSID90198920- ChEMBL
CHEMBL225175- EC Number
- 622-186-8
- Nikkaji
- J66.268B
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 251
Physicochemical properties
- Melting point
- 156 · 156-157 °C
- Boiling point
- 364.3 · 364.3±44.0 °C(Predicted)
- Density
- 1.462 · 1.462±0.06 g/cm3(Predicted)
- pka
- 12.56 · 12.56±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 335 · H335-H315-H302-H334-H319
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P285-P304+P341-P342+P311-P501-P264-P280-P305+P351+P338-P337+P313P
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_class
- IRRITANT
- Hazard statements
- H335-H315-H302-H334-H319
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P285-P304+P341-P342+P311-P501-P264-P280-P305+P351+P338-P337+P313P
Suppliers
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Related reactions
2 records
Compound notes
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