[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
Basic information
- CAS
115-31-1- Standard SMILES
CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)CSC#N)C2- InChIKey
IXEVGHXRXDBAOB-OUJBWJOFSA-N- Molecular formula
- C13H19NO2S
- Average molar mass
- 253.36 g/mol
- Monoisotopic mass
- 253.11365002
Names & identifiers
- Preferred name
- [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
- IUPAC
- [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
- English name
- Isobornyl thiocyanoacetate
- Molecular formula
- C13H19NO2S
- Molecular weight
- 253.36
Names & synonyms
IXEVGHXRXDBAOB-OUJBWJOFSA-NCCG-37732IBTAent92ENT 92BornateCidalonTHANITEThanisolTerpinylTHANITE(R)thanite(herculespowder)
Database identifiers
- CAS
115-31-1- PubChem CID
- 3246019
- Nikkaji
- J195.371K
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 384
Physicochemical properties
- Boiling point
- 0.06 · bp0.06 95°
- Density
- 425 · d425 1.1465
- refractive index
- 25 · nD25 1.512
- Flash point
- 82 °C · 82°C (180°F)
- Henry's Law Constant
- 3.8 · 3.8×101 mol/(m3Pa) at 25℃, HSDB (2015)
- FDA 21 CFR
- 310.545 · 310.545
- FDA UNII
- 2 JCO0983X · S2JCO0983X
- EPA Substance Registry System
- Isobornyl thiocyanatoacetate (115-31-1)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H410
- Precautionary statements
- 264 · P264-P270-P273-P301+P312-P330-P391-P501
- Hazard Codes
- Xn,N
- Risk Statements
- 22 · 22-50/53
- Safety Statements
- 24 · 24/25-60-61
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
- tsca
- TSCA listed
- Toxicity
- guinea pig,LD50,oral,551mg/kg (551mg/kg),Farm Chemicals Handbook. Vol. -, Pg. C300, 1991.
- risk_code
- 22-50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,N
- safety_code
- 24/25-60-61
- Hazard statements
- H302-H410
- Precautionary statements
- P264-P270-P273-P301+P312-P330-P391-P501
- Hazardous Substances Data
- 115-31-1(Hazardous Substances Data)
Chemistry & industry
Applications
UsesInsecticide, especially in cattle sprays.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionThe technical grade contains 82% or more of isobornyl thiocyanoacetate, also other terpenes and derivatives.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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