Benzoic acid, m-thiocyano-
Basic information
- CAS
16671-87-7- Standard SMILES
N#CSc1cccc(C(=O)O)c1- InChIKey
LUCYABSAYIDKJV-UHFFFAOYSA-N- Molecular formula
- C8H5NO2S
- Average molar mass
- 179.2 g/mol
- Monoisotopic mass
- 179.00409958
Names & identifiers
- Preferred name
- Benzoic acid, m-thiocyano-
- IUPAC
- 3-thiocyanatobenzoic acid
- English name
- 3-Thiocyanobenzoic acid
- Molecular formula
- C8H5NO2S
- Molecular weight
- 179.2
Names & synonyms
m-Thiocyanobenzoic acidBENZOIC ACID, m-THIOCYANO-16671-87-7Kyselina m-thiokyanatobenzoovaKyselina m-thiokyanatobenzoova [Czech]BRN 3247509DTXSID501681643-10-00-00270 (Beilstein Handbook Reference)RefChem:327748DTXCID20906553-thiocyanatobenzoic acid3-(Thiocyanato)benzoic acid
Show more names
3-Thiocyanobenzoic acidBenzoic acid, 3-thiocyanato-
SCHEMBL7046156
Database identifiers
- CAS
16671-87-7- PubChem CID
- 27980
- DTXSID
DTXSID50168164- Nikkaji
- J42.027A
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 86.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Melting point
- 177 · 177-179 °C (decomp)
- Boiling point
- 371.1 · 371.1±25.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- 3.69 · 3.69±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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