Basic information
- CAS
21727-09-3- Standard SMILES
N#CC(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl- InChIKey
SMARLDCRQUMZJR-UHFFFAOYSA-N- Molecular formula
- C8H2Cl5NO
- Average molar mass
- 305.4 g/mol
- Monoisotopic mass
- 302.857902
Names & identifiers
- Preferred name
- Hydroxy(pentachlorophenyl)acetonitrile
- IUPAC
- 2-hydroxy-2-(2,3,4,5,6-pentachlorophenyl)acetonitrile
- English name
- Pentachloromandelonitrile
- Molecular formula
- C8H2Cl5NO
- Molecular weight
- 305.37
Names & synonyms
21727-09-3DTXSID00944339hydroxy(pentachlorophenyl)acetonitrileRefChem:1087045DTXCID601372686PentachloromandelonitrilePCMNOryzonMANDELONITRILE, PENTACHLORO-(Pentachlorophenyl)glycolonitrileBRN 2138728Mandelonitrile, 2,3,4,5,6-pentachloro-
Show more names
2,3,4,5,6-Pentachloro-α-hydroxybenzeneacetonitrileBenzeneacetonitrile, 2,3,4,5,6-pentachloro-α-hydroxy-
PentachlormandelsaurenitrilSCHEMBL11119463Benzeneacetonitrile, 2,3,4,5,6-pentachloro-alpha-hydroxy-
Database identifiers
- CAS
21727-09-3- PubChem CID
- 30774
- DTXSID
DTXSID00944339- Nikkaji
- J3.466E
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 263
Physicochemical properties
- Melting point
- 185 · 185-188 °C(Solvent: Ethanol)
- Boiling point
- 205 °C · 205 °C
- Density
- 1.759 · 1.759±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.614 · 9.614±0.20(predicted)
- Toxicity
- 50 skn-mus: · LD50 skn-mus: 2500 mg/kg GUCHAZ6,380,1973
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
- Toxicity
- LD50 skn-mus: 2500 mg/kg GUCHAZ6,380,1973
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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