Methyl 5-bromo-1H-indole-3-carboxylate
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Basic information
- CAS
773873-77-1- Standard SMILES
COC(=O)c1c[nH]c2ccc(Br)cc12- InChIKey
MFOKOKHNSVUKON-UHFFFAOYSA-N- Molecular formula
- C10H8BrNO2
- Average molar mass
- 254.08 g/mol
- Monoisotopic mass
- 252.9738406
Names & identifiers
- Preferred name
- Methyl 5-bromo-1H-indole-3-carboxylate
- IUPAC
- methyl 5-bromo-1H-indole-3-carboxylate
- English name
- 5-BROMO-1H-INDOLE-3-CARBOXYLIC ACID METHYL ESTER
- Molecular formula
- C10H8BrNO2
- Molecular weight
- 254.08
Names & synonyms
Methyl 5-bromo-1H-indole-3-carboxylate773873-77-1DTXSID00301206RefChem:157673DTXCID00252340965-405-55-Bromo-1H-Indole-3-carboxylic acid methyl esterMethyl 5-Bromoindole-3-carboxylateMFCD06203728Methyl5-bromo-1H-indole-3-carboxylateCHEMBL48771141H-Indole-3-carboxylic acid, 5-bromo-, methyl ester
Show more names
RARECHEM AL BF 03745-Bromo-1H-Indole-3-Carboxylic Acid Methyl Ester, 10 mM in DMSO
SCHEMBL4980701H-Indole-3-carboxylicacid,5-bromo-,methylesterorb1296827orb1940068SCHEMBL10853951SCHEMBL31435646MFOKOKHNSVUKON-UHFFFAOYSA-MFOKOKHNSVUKON-UHFFFAOYSA-N
Database identifiers
- CAS
773873-77-1- PubChem CID
- 285091
- DTXSID
DTXSID00301206- ChEMBL
CHEMBL4877114- EC Number
- 965-405-5
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Melting point
- 212 · 212-214 °C
- Boiling point
- 386.2 · 386.2±22.0 °C(Predicted)
- Density
- 1.629 · 1.629±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 14.46 · 14.46±0.30(Predicted)
- Appearance
- White to off-white Solid
- CAS DataBase Reference
- 773873 · 773873-77-1
- 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.
GHS classification
GHS Classification
Warning
H302 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933998090
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
5 records
Compound notes
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