1-[4-(Benzyloxy)-3-methoxyphenyl]ethanone supplier

Name
4-BENZYLOXY-3-METHOXYACETOPHENONE
EINECS
CAS No. 1835-11-6
Article Data55
CAS DataBase
Density 1.115g/cm³
Solubility
Melting Point 85-87°C
Formula C₁₆H₁₆O₃
Boiling Point 396.5 °C at 760 mmHg
Molecular Weight 256.301
Flash Point 185.2 °C
Transport Information
Appearance
Safety 22-24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Acetophenone,4'-(benzyloxy)-3'-methoxy- (6CI,7CI,8CI);1-(3-Methoxy-4-phenylmethoxyphenyl)ethanone;1-(4-Benzyloxy-3-methoxyphenyl)ethanone;3'-Methoxy-4'-(benzyloxy)acetophenone;4'-(Benzyloxy)-3'-methoxyacetophenone;Acetovanillone benzyl ether;NSC 201234;
PSA 35.53000
LogP 3.47680

1-[4-(Benzyloxy)-3-methoxyphenyl]ethanone Specification

The 1-[4-(Benzyloxy)-3-methoxyphenyl]ethanone with the cas number 1835-11-6 is also called Ethanone,1-[3-methoxy-4-(phenylmethoxy)phenyl]-. The IUPAC name is 1-(3-methoxy-4-phenylmethoxyphenyl)ethanone. Its molecular formula is C₁₆H₁₆O₃. The product category is Aromatic Acetophenones & Derivatives (substituted).

The properties of the chemical are: (1)ACD/LogP: 3.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.48; (4)ACD/LogD (pH 7.4): 3.48; (5)ACD/BCF (pH 5.5): 258.57; (6)ACD/BCF (pH 7.4): 258.57; (7)ACD/KOC (pH 5.5): 1855.78; (8)ACD/KOC (pH 7.4): 1855.78; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 74.12 cm³; (15)Molar Volume: 229.6 cm³; (16)Polarizability: 29.38×10^-24cm³; (17)Surface Tension: 40 dyne/cm; (18)Enthalpy of Vaporization: 64.68 kJ/mol; (19)Vapour Pressure: 1.7×10^-6 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c2cc(OC)c(OCc1ccccc1)cc2)C
(2)InChI: InChI=1/C16H16O3/c1-12(17)14-8-9-15(16(10-14)18-2)19-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
(3)InChIKey: HRUAWSQBQLYDKH-UHFFFAOYAR

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	42mg/kg (42mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#08156,

Product Name

4-BENZYLOXY-3-METHOXYACETOPHENONE

1-[4-(Benzyloxy)-3-methoxyphenyl]ethanone Specification

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