Thiocyanic acid,2-(2-naphthalenyl)-2-oxoethyl ester supplier

Name
2-NAPHTHOYLMETHYL THIOCYANATE
EINECS 604-604-1
CAS No. 19339-62-9
Article Data12
CAS DataBase
Density 1.27 g/cm³
Solubility
Melting Point 107-109 °C
Formula C₁₃H₉NOS
Boiling Point 434.3 °C at 760 mmHg
Molecular Weight 227.287
Flash Point 216.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Thiocyanicacid, 2-naphthoylmethyl ester (8CI);2-(Thiocyanatoacetyl)naphthalene;2-Naphthoylmethyl thiocyanate;NSC 100758;
PSA 66.16000
LogP 3.23678

Thiocyanic acid,2-(2-naphthalenyl)-2-oxoethyl ester Specification

The Thiocyanic acid, 2-(2-naphthalenyl)-2-oxoethyl ester, with the CAS registry number 19339-62-9, is also known as 2-(Naphthalen-2-yl)-2-oxoethyl thiocyanate. This chemical's molecular formula is C₁₃H₉NOS and molecular weight is 227.28. What's more, its IUPAC name is (2-Naphthalen-2-yl-2-oxoethyl) thiocyanate. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Thiocyanic acid, 2-(2-naphthalenyl)-2-oxoethyl ester are: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.14; (4)ACD/LogD (pH 7.4): 3.14; (5)ACD/BCF (pH 5.5): 144.55; (6)ACD/BCF (pH 7.4): 144.55; (7)ACD/KOC (pH 5.5): 1223.91; (8)ACD/KOC (pH 7.4): 1223.91; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.16 Å²; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 66.66 cm³; (15)Molar Volume: 178.9 cm³; (16)Polarizability: 26.42×10^-24 cm³; (17)Surface Tension: 58.5 dyne/cm; (18)Density: 1.27 g/cm³; (19)Flash Point: 216.4 °C; (20)Enthalpy of Vaporization: 69.03 kJ/mol; (21)Boiling Point: 434.3 °C at 760 mmHg; (22)Vapour Pressure: 9.61E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CSCC(=O)c2ccc1c(cccc1)c2
(2) InChI: InChI=1/C13H9NOS/c14-9-16-8-13(15)12-6-5-10-3-1-2-4-11(10)7-12/h1-7H,8H2
(3) InChIKey: FGMSBOSKVIWYEW-UHFFFAOYAW

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04553,

Product Name

2-NAPHTHOYLMETHYL THIOCYANATE

Thiocyanic acid,2-(2-naphthalenyl)-2-oxoethyl ester Specification

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