5-Bromo-1-methyl-1H-indole-2-carboxylic acid
Basic information
- CAS
90766-47-5- Standard SMILES
Cn1c(C(=O)O)cc2cc(Br)ccc21- InChIKey
GCGFIFNQFLLJIR-UHFFFAOYSA-N- Molecular formula
- C10H8BrNO2
- Average molar mass
- 254.08 g/mol
- Monoisotopic mass
- 252.97384
Names & identifiers
- Preferred name
- 5-Bromo-1-methyl-1H-indole-2-carboxylic acid
- IUPAC
- 5-bromo-1-methylindole-2-carboxylic acid
- English name
- AKOS JY2082718
- Molecular formula
- C10H8BrNO2
- Molecular weight
- 254.08
Names & synonyms
5-Bromo-1-methyl-1H-indole-2-carboxylic acid90766-47-55-Bromo-1-methylindole-2-carboxylic acidMFCD07364562CHEMBL2314510SCHEMBL418126AKOS JY2082718ALBB-005040BDBM50424777STK262439AKOS002332299RS-0328
Show more names
5-Bromo-2-carboxy-1-methyl-1H-indole1H-Indole-2-carboxylic acid, 5-bromo-1-methyl-
DA-012435-bromo-1-methyl-indole-2-carboxylic acidST507652575-Bromo-1-methyl-1H-indole-2-carboxylicacidF700875-Bromo-1-methyl-1H-indole-2-carboxylic acid #F043701Q27464828
Database identifiers
- CAS
90766-47-5- PubChem CID
- 620146
- ChEMBL
CHEMBL2314510- Nikkaji
- J1.402.885D
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 246
Physicochemical properties
- Melting point
- 231 °C · 231 °C
- Boiling point
- 441.1 · 441.1±25.0 °C(Predicted)
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- form
- solid
- pka
- 3.92 · 3.92±0.30(Predicted)
- color
- Pale brown
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 271 · P271-P280
- HazardClass
- IRRITANT
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P271-P280
Suppliers
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Related reactions
1 records
Compound notes
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