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1,3-Benzenediol,5-[(1E)-2-phenylethenyl]- (22139-77-1)

Identification
Name:1,3-Benzenediol,5-[(1E)-2-phenylethenyl]-
Synonyms:1,3-Benzenediol,5-(2-phenylethenyl)-, (E)-;3,5-Stilbenediol, (E)- (8CI);3,5-Dihydroxy-trans-stilbene;Pinosylvin;Pinosylvine;trans-3,5-Dihydroxystilbene;
CAS:22139-77-1
Molecular Formula: C14H12O2
Molecular Weight: 212.24
InChI: InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+
Molecular Structure: (C14H12O2) 1,3-Benzenediol,5-(2-phenylethenyl)-, (E)-;3,5-Stilbenediol, (E)- (8CI);3,5-Dihydroxy-trans-stilbene...
Properties
Flash Point: 194.9°C
Boiling Point: 397.6°Cat760mmHg
Density:1.252g/cm3
Specification:

The Pinosylvin with the CAS number 22139-77-1 is also called 1,3-Benzenediol,5-[(1E)-2-phenylethenyl]-. Both the systematic name and IUPAC name are 5-[(E)-2-phenylethenyl]benzene-1,3-diol. Its molecular formula is C14H12O2. The product category is Stilbenes (substituted).

The properties of the chemical are: (1)ACD/LogP: 3.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.68; (4)ACD/LogD (pH 7.4): 3.67; (5)ACD/BCF (pH 5.5): 366.07; (6)ACD/BCF (pH 7.4): 361.99; (7)ACD/KOC (pH 5.5): 2380.03; (8)ACD/KOC (pH 7.4): 2353.54; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.726; (14)Molar Refractivity: 67.4 cm3; (15)Molar Volume: 169.5 cm3; (16)olarizability: 26.72×10-24cm3; (17)Surface Tension: 60.1 dyne/cm; (18)Enthalpy of Vaporization: 67.33 kJ/mol; (19)Vapour Pressure: 6.85×10-7 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc2cc(\C=C\c1ccccc1)cc(O)c2
(2)InChI: InChI=1/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+
(3)InChIKey: YCVPRTHEGLPYPB-VOTSOKGWBH

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 20mg/kg (20mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(2), Pg. 300, 1982.

Flash Point: 194.9°C
Safety Data
 

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