Basic information
- CAS
101670-63-7- Standard SMILES
C=C(Br)CN=C=S- InChIKey
OVLGERKAQNKJRX-UHFFFAOYSA-N- Molecular formula
- C4H4BrNS
- Average molar mass
- 178.05 g/mol
- Monoisotopic mass
- 176.92478
Names & identifiers
- Preferred name
- Isothiocyanic acid, 2-bromoallyl ester
- IUPAC
- 2-bromo-3-isothiocyanatoprop-1-ene
Names & synonyms
2-Bromoallyl isothiocyanate101670-63-7ISOTHIOCYANIC ACID, 2-BROMOALLYL ESTERBRN 1748581DTXSID901441093-04-00-00459 (Beilstein Handbook Reference)RefChem:350177DTXCID60666002-bromo-3-isothiocyanatoprop-1-ene1-Propene,2-bromo-3-isothiocyanato-SCHEMBL3298222NSC172287
Show more names
1-Propene, 2-bromo-3-isothiocyanato-NSC-172287
Database identifiers
- CAS
101670-63-7- PubChem CID
- 58708
- DTXSID
DTXSID90144109- Nikkaji
- J94.700H
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 115
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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