Thiocyanic acid, 4-chlorophenyl ester
Basic information
- CAS
3226-37-7- Standard SMILES
N#CSc1ccc(Cl)cc1- InChIKey
AUQXBIOKBXZSPG-UHFFFAOYSA-N- Molecular formula
- C7H4ClNS
- Average molar mass
- 169.63 g/mol
- Monoisotopic mass
- 168.975298
Names & identifiers
- Preferred name
- Thiocyanic acid, 4-chlorophenyl ester
- IUPAC
- (4-chlorophenyl) thiocyanate
- English name
- 4-Chlorophenyl thiocyanate
- Molecular formula
- C7H4ClNS
- Molecular weight
- 169.63
Names & synonyms
3226-37-7Thiocyanic acid, 4-chlorophenyl ester4-Chlorophenylthiocyanatep-Chlorophenylthiocyanate4-ChlorobenzenethiocyanateThiocyanic acid, p-chlorophenyl esterBRN 2044483DTXSID10733174-06-00-01601 (Beilstein Handbook Reference)RefChem:189480DTXCID90384724-chlorophenyl thiocyanate
Show more names
[(4-CHLOROPHENYL)SULFANYL]FORMONITRILE(4-chlorophenyl) thiocyanateTHIOCYANIC ACID 4-CHLOROPHENYL ESTER1-chloro-4-thiocyanatobenzeneSCHEMBL6245448DAA22637EN300-29673
Database identifiers
- CAS
3226-37-7- PubChem CID
- 76699
- DTXSID
DTXSID1073317- EC Number
- 174-829-2
- Nikkaji
- J48.840B
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 143
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- EPA Substance Registry System
- 4 · Thiocyanic acid, 4-chlorophenyl ester (3226-37-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
0 records
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Compound notes
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