Isoquinolinium, 2-(2-phenylethyl)-, bromide (1:1)
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Basic information
- CAS
10249-13-5- Standard SMILES
[Br-].c1ccc(CC[n+]2ccc3ccccc3c2)cc1- InChIKey
RGEPGGFMNXPUEU-UHFFFAOYSA-M- Molecular formula
- C17H16BrN
- Average molar mass
- 314.2 g/mol
- Monoisotopic mass
- 313.04661
Names & identifiers
- Preferred name
- Isoquinolinium, 2-(2-phenylethyl)-, bromide (1:1)
- IUPAC
- 2-(2-phenylethyl)isoquinolin-2-ium bromide
- English name
- 2-phenethylisoquinolinium bromide
- Molecular formula
- C17H16BrN
- Molecular weight
- 314.21964
Names & synonyms
10249-13-5Isoquinolinium, 2-(2-phenylethyl)-, bromideEINECS 233-587-9NSC 35644Isoquinolinium, 2-phenethyl-, bromideIsoquinolinium, 2-(2-phenylethyl)-, bromide (1:1)DTXSID50884458RefChem:149898DTXCID601023899Isoquinolinium, 2-phenethyl-, bromide (8CI)2-Phenethylisoquinolinium bromide2-phenethylisoquinolin-2-ium bromide
Show more names
Isoquinolinium,2-(2-phenylethyl)-, bromide (1:1)
2-(2-phenylethyl)isoquinolinium bromideNSC-356442-(2-phenylethyl)isoquinolin-2-ium bromide2-(2-phenylethyl)isoquinolin-2-ium;bromide9X76JH9QP7RGEPGGFMNXPUEU-UHFFFAOYSA-MNSC35644AKOS024334583
Database identifiers
- CAS
10249-13-5- PubChem CID
- 82491
- DTXSID
DTXSID50884458- UNII
- 9X76JH9QP7
- EC Number
- 233-587-9
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 3.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 244
Physicochemical properties
- Melting point
- 152 · 152-153 °C
- EPA Substance Registry System
- 2 · Isoquinolinium, 2-(2-phenylethyl)-, bromide (10249-13-5)
- TSCA
- TSCA listed
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
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationIsoquinolinium, 2-(2-phenylethyl)-, bromide (1:1): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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