Phenacyl thiocyanate
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Basic information
- CAS
5399-30-4- Standard SMILES
N#CSCC(=O)c1ccccc1- InChIKey
DLLVIJACDVJDIP-UHFFFAOYSA-N- Molecular formula
- C9H7NOS
- Average molar mass
- 177.22 g/mol
- Monoisotopic mass
- 177.02483484
Names & identifiers
- Preferred name
- Phenacyl thiocyanate
- IUPAC
- phenacyl thiocyanate
- English name
- Phenacyl thiocyanate
- Molecular formula
- C9H7NOS
- Molecular weight
- 177.22
Names & synonyms
Phenacyl thiocyanateDTXSID70277242RefChem:172579DTXCID60228400633-387-5DLLVIJACDVJDIP-UHFFFAOYSA-N5399-30-42-Oxo-2-phenylethyl thiocyanate1-Phenyl-2-thiocyanato-ethanone2-(cyanosulfanyl)-1-phenylethan-1-one1-phenyl-2-thiocyanatoethanoneMFCD00019769
Show more names
α-Thiocyanatoacetophenoneα-(Cyanothio)acetophenoneβ-Oxophenethyl thiocyanateThiocyanic acid phenacyl ester2-Phenyl-2-oxoethyl thiocyanate1-Phenyl-2-thiocyanatoethan-1-one
(2-oxo-2-phenylethyl)thiocarbonitrilePHENACYLTHIOCYANATEThiocyanato-acetophenoneThiocyanic acid,2-oxo-2-phenylethyl esterBio2C11Maybridge3_001219Thiocyanic acid, 2-oxo-2-phenylethyl esteralpha-Thiocyanoacetophenone
Database identifiers
- CAS
5399-30-4- PubChem CID
- 219693
- DTXSID
DTXSID70277242- EC Number
- 633-387-5
- Nikkaji
- J213.720H
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 66.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 200
Physicochemical properties
- Melting point
- 74.1 · 74.1-74.6 °C
- Boiling point
- 331.5 · 331.5±25.0 °C(Predicted)
- Density
- 1.223 · 1.223±0.06 g/cm3(Predicted)
- Water Solubility
- 349.4 mg/L · 349.4mg/L(22 ºC)
- NIST Chemistry Reference
- Phenacyl thiocyanate(5399-30-4)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H332-H312-H302-H315-H319
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H335-H332-H312-H302-H315-H319
- Precautionary statements
- P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
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Related reactions
11 records
Compound notes
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