3-Benzyloxy-1,2-propanediol supplier

Name
3-Benzyloxy-1,2-propanediol
EINECS 225-358-7
CAS No. 4799-67-1
Article Data120
CAS DataBase
Density 1.16 g/cm³
Solubility
Melting Point 62.7-63.4 °C
Formula C₁₀H₁₄O₃
Boiling Point 355.1 °C at 760 mmHg
Molecular Weight 182.219
Flash Point 168.6 °C
Transport Information
Appearance
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 1,2-Propanediol,3-(benzyloxy)- (6CI,7CI,8CI);(RS)-3-(Benzyloxy)-1,2-propanediol;(?à)-1-O-Benzylglycerol;(?à)-3-(Benzyloxy)-1,2-propanediol;1-O-Benzylglycerol;3-(Benzyloxy)-1,2-propanediol;3-(Phenylmethoxy)-1,2-propanediol;DL-a-O-Benzylglycerol;Glycerin 1-monobenzyl ether;Glycerol 1-benzyl ether;Glycerol a-monobenzyl ether;NSC 74241;
PSA 49.69000
LogP 0.55640

3-Benzyloxy-1,2-propanediol Specification

The 3-Benzyloxy-1,2-propanediol, with the CAS registry number 4799-67-1 and EINECS registry number 225-358-7, has the systematic name and IUPAC name of 3-(benzyloxy)propane-1,2-diol. It is a kind of white semi solid, and belongs to the following product categories: 13C & 2H Sugars; Carbohydrates & Derivatives. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes. And the molecular formula of the chemical is C₁₀H₁₄O₃.

The characteristics of 3-Benzyloxy-1,2-propanediol are as followings: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 2.74; (6)ACD/BCF (pH 7.4): 2.74; (7)ACD/KOC (pH 5.5): 71.68; (8)ACD/KOC (pH 7.4): 71.68; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 27.69 Å²; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 49.84 cm³; (15)Molar Volume: 157 cm³; (16)Polarizability: 19.75×10^-24cm³; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.16 g/cm³; (19)Flash Point: 168.6 °C; (20)Enthalpy of Vaporization: 63.33 kJ/mol; (21)Boiling Point: 355.1 °C at 760 mmHg; (22)Vapour Pressure: 1.17E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(CC(O)CO)Cc1ccccc1
(2)InChI: InChI=1/C10H14O3/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
(3)InChIKey: LWCIBYRXSHRIAP-UHFFFAOYAS

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1650mg/kg (1650mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 450, 1952.
mouse	LD50	subcutaneous	1820mg/kg (1820mg/kg)	PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 470, 1948.

Product Name

3-Benzyloxy-1,2-propanediol

3-Benzyloxy-1,2-propanediol Specification

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