Basic information
- CAS
2082-64-6- Standard SMILES
N#CSCc1ccc(Cl)cc1- InChIKey
LCVXZQSGKZLSOR-UHFFFAOYSA-N- Molecular formula
- C8H6ClNS
- Average molar mass
- 183.66 g/mol
- Monoisotopic mass
- 182.9909481
Names & identifiers
- Preferred name
- (4-Chlorophenyl)methyl thiocyanate
- IUPAC
- (4-chlorophenyl)methyl thiocyanate
- English name
- 4-Chlorobenzyl thiocyanate
- Molecular formula
- C8H6ClNS
- Molecular weight
- 183.66
Names & synonyms
2082-64-6Thiocyanic acid, 4-chlorobenzyl ester(4-chlorophenyl)methyl thiocyanateDTXSID20174934RefChem:1050420DTXCID80974254-Chlorobenzyl thiocyanate4-ChlorobenzylthiocyanateThiocyanic acid, (4-chlorophenyl)methyl ester4-Chlorbenzylthiocyanat4-Chlor-benzyl-thiocyanat [German]NSC 56501
Show more names
4-Chlorobenzyl thiocyate, 98%Thiocyanic acid p-chlorobenzyl ester
4-Chlor-benzyl-thiocyanat(4-Chlorobenzyl)thiocyanateBRN 2209283NSC56501MFCD016804360-06-00-00466 (Beilstein Handbook Reference){[(4-chlorophenyl)methyl]sulfanyl}carbonitrileTHIOCYANIC ACID 4-CHLOROBENZYL ESTER
Database identifiers
- CAS
2082-64-6- PubChem CID
- 96152
- DTXSID
DTXSID20174934- Nikkaji
- J48.834H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Melting point
- 40 · 40-41 °C
- Boiling point
- 108 ℃/1mm · 108℃/1mm
- Density
- 1.26 · 1.26
- Specific Gravity
- 1.26 · 1.26
- HazardClass
- IRRITANT-HARMFUL
- Toxicity
- 40 mg/kg · mouse,LDLo,intraperitoneal,40mg/kg (40mg/kg),Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 121, 1971.
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
- mouse,LDLo,intraperitoneal,40mg/kg (40mg/kg),Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 121, 1971.
- hazard_class
- IRRITANT-HARMFUL
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers2 total
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
江苏新素新材料有限公司0512-66387919 15251950002 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…