2-Naphthoylmethyl thiocyanate
Basic information
- CAS
19339-62-9- Standard SMILES
N#CSCC(=O)c1ccc2ccccc2c1- InChIKey
FGMSBOSKVIWYEW-UHFFFAOYSA-N- Molecular formula
- C13H9NOS
- Average molar mass
- 227.28 g/mol
- Monoisotopic mass
- 227.04048508
Names & identifiers
- Preferred name
- 2-Naphthoylmethyl thiocyanate
- IUPAC
- (2-naphthalen-2-yl-2-oxoethyl) thiocyanate
- English name
- 2-Naphthoylmethyl thiocyanate
- Molecular formula
- C13H9NOS
- Molecular weight
- 227.28
Names & synonyms
2-Naphthoylmethyl thiocyanateThiocyanic acid, 2-naphthoylmethyl esterThiocyanic acid, 2-(2-naphthalenyl)-2-oxoethyl esterNSC 100758BRN 264597632RLP893D3NSC-100758Thiocyanic acid, 2-(2-naphthalenenyl)2-oxoethyl esterUNII-32RLP893D3DTXSID401729373-08-00-01141 (Beilstein Handbook Reference)2-(THIOCYANATOACETYL)NAPHTHALENE
Show more names
2-NAPHTHOYLMETHYL THIOCYANATE, 95+%2-Naphth-2-yl-2-oxoethyl thiocyanatethiocyanicacid,2-naphthoylmethylester(2-naphthalen-2-yl-2-oxoethyl) thiocyanate(2-naphthalen-2-yl-2-oxo-ethyl) thiocyanate1-(Naphthalen-2-yl)-2-thiocyanatoethan-1-one2-(cyanosulfanyl)-1-(naphthalen-2-yl)ethan-1-onethiocyanic acid [2-keto-2-(2-naphthyl)ethyl] ester
Thiocyanic acid, 2-(2-naphthalenenyl)2-oxoethyl ester (9CI)RefChem:88642DTXCID9095428Thiocyanic acid, 2-(2-naphthalenyl)-2-oxoethyl ester (9CI)654-828-819339-62-91-(Naphthalen-2-yl)-2-thiocyanatoethanone2-(2-Naphthyl)-2-oxoethyl thiocyanate
Database identifiers
- CAS
19339-62-9- PubChem CID
- 97110
- DTXSID
DTXSID40172937- UNII
- 32RLP893D3
- EC Number
- 654-828-8
- Nikkaji
- J48.851H
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 66.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Melting point
- 107 · 107-109
- Boiling point
- 434.3 · 434.3±28.0 °C(Predicted)
- Density
- 1.27 · 1.270±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- FDA UNII
- 32 RLP893D3 · 32RLP893D3
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318-H335-H315
- Precautionary statements
- 280 · P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2930909899 · 2930909899
- Toxicity
- 50 · mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04553,
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2930909899
- Toxicity
- mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04553,
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H318-H335-H315
- Precautionary statements
- P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…