Basic information
- CAS
93941-03-8- Standard SMILES
CCOC(=O)C(=Cc1c[nH]c2ccc(Br)cc12)C(=O)OCC- InChIKey
XFWAGGLINZUVII-UHFFFAOYSA-N- Molecular formula
- C16H16BrNO4
- Average molar mass
- 366.21 g/mol
- Monoisotopic mass
- 365.02627
Names & identifiers
- Preferred name
- Diethyl ((5-bromo-1H-indol-3-yl)methylene)malonate
- IUPAC
- diethyl 2-[(5-bromo-1H-indol-3-yl)methylidene]propanedioate
- English name
- diethyl [(5-bromo-1H-indol-3-yl)methylene]malonate
- Molecular formula
- C16H16BrNO4
- Molecular weight
- 366.20654
Names & synonyms
93941-03-8Diethyl ((5-bromo-1H-indol-3-yl)methylene)malonateEINECS 300-502-2DTXSID80239917NSC 163288DIETHYL [(5-BROMO-1H-INDOL-3-YL)METHYLENE]MALONATERefChem:586979DTXCID30162408300-502-2Diethyl 2-((5-bromo-1H-indol-3-yl)methylene)malonatediethyl 2-[(5-bromo-1H-indol-3-yl)methylidene]propanedioateNSC163288
Show more names
[(5-Bromo-1H-indol-3-yl)methylene]propanedioic acid diethyl ester
XFWAGGLINZUVII-UHFFFAOYSA-NAKOS024428991NSC-163288NS00039778Diethyl2-((5-bromo-1H-indol-3-yl)methylene)malonateDiethyl [(5-bromo-1H-indol-3-yl)methylidene]propanedioateETHYL 5-BROMO-ALPHA-(ETHOXYCARBONYL)-3-INDOLEACRYLATE
Database identifiers
- CAS
93941-03-8- PubChem CID
- 98748
- DTXSID
DTXSID80239917- EC Number
- 300-502-2
- Nikkaji
- J310.479F
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 431
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H413-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H335-H413-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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