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| CAS No.: | 245349-46-6 |
|---|---|
| Name: | 4-(3-ACRYLOYLOXY-N-PROP-1-YLOXY)BENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C13H14O5 |
| Molecular Weight: | 250.251 |
| Synonyms: | Benzoicacid, 4-[3-[(1-oxo-2-propenyl)oxy]propoxy]- (9CI);4-(3-Acryloyloxypropyloxy)benzoic acid; |
| Density: | 1.208 g/cm3 |
| Boiling Point: | 428.1 °C at 760 mmHg |
| Flash Point: | 162.9 °C |
| PSA: | 72.83000 |
| LogP: | 1.88290 |
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Specification
The Benzoic acid,4-[3-[(1-oxo-2-propen-1-yl)oxy]propoxy]-, with the CAS registry number 245349-46-6, is also known as Benzoicacid, 4-[3-[(1-oxo-2-propenyl)oxy]propoxy]- (9CI). It belongs to the product category of API Intermediates. This chemical's molecular formula is C13H14O5 and molecular weight is 250.2473. What's more, its systematic name is 1-Methyl-5H-pyrido[4,3-b]indol-3-amine.
Physical properties about Benzoic acid,4-[3-[(1-oxo-2-propen-1-yl)oxy]propoxy]-: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 0.12; (5)ACD/BCF (pH 5.5): 7.2; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 70; (8)ACD/KOC (pH 7.4): 1.56; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 72.83 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 64.52 cm3; (15)Molar Volume: 207 cm3; (16)Surface Tension: 45.8 dyne/cm; (17)Density: 1.208 g/cm3; (18)Flash Point: 162.9 °C; (19)Enthalpy of Vaporization: 72.02 kJ/mol; (20)Boiling Point: 428.1 °C at 760 mmHg; (21)Vapour Pressure: 4.33E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)c1ccc(OCCCOC(=O)C=C)cc1
(2) InChI: InChI=1/C13H14O5/c1-2-12(14)18-9-3-8-17-11-6-4-10(5-7-11)13(15)16/h2,4-7H,1,3,8-9H2,(H,15,16)
(3) InChIKey: AHBWYWGJQFTBRO-UHFFFAOYAG