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| CAS No.: | 69788-75-6 |
|---|---|
| Name: | W-ChlorobutylVeratrate |
| Molecular Structure: | |
|
|
|
| Formula: | C13H17ClO4 |
| Molecular Weight: | 272.729 |
| Synonyms: | Veratricacid, 4-chlorobutyl ester (7CI); |
| EINECS: | 410-950-1 |
| Density: | 1.154 g/cm3 |
| Boiling Point: | 385.6 °C at 760 mmHg |
| Flash Point: | 151.4 °C |
| Hazard Symbols: |
 Xi, N
|
| Risk Codes: | 43-51/53 |
| Safety: | 24-37-61 |
| PSA: | 44.76000 |
| LogP: | 2.87960 |
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Specification
The Benzoic acid,3,4-dimethoxy-, 4-chlorobutyl ester is an organic compound with the formula C13H17ClO4. The IUPAC name of this chemical is 4-chlorobutyl 3,4-dimethoxybenzoate. With the CAS registry number 69788-75-6, it is also named as 4-Chlorobutyl veratrate.
Physical properties about Benzoic acid,3,4-dimethoxy-, 4-chlorobutyl ester are: (1)ACD/LogP: 3.48; (2)ACD/LogD (pH 5.5): 3.48; (3)ACD/LogD (pH 7.4): 3.48; (4)ACD/BCF (pH 5.5): 258.5; (5)ACD/BCF (pH 7.4): 258.5; (6)ACD/KOC (pH 5.5): 1855.46; (7)ACD/KOC (pH 7.4): 1855.46; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 44.76 Å2; (11)Index of Refraction: 1.505; (12)Molar Refractivity: 70.13 cm3; (13)Molar Volume: 236.2 cm3; (14)Polarizability: 27.8×10-24cm3; (15)Surface Tension: 37.1 dyne/cm; (16)Density: 1.154 g/cm3; (17)Flash Point: 151.4 °C; (18)Enthalpy of Vaporization: 63.44 kJ/mol; (19)Boiling Point: 385.6 °C at 760 mmHg; (20)Vapour Pressure: 3.78E-06 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It may cause sensitisation by skin contact. Besides, this chemical is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. When you are using it, wear suitable gloves , avoid contact with skin and avoid release to the environment. Refer to special instructions/safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc(ccc1OC)C(=O)OCCCCCl
(2)InChI: InChI=1/C13H17ClO4/c1-16-11-6-5-10(9-12(11)17-2)13(15)18-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3
(3)InChIKey: VDKIZIBOFDIQRW-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C13H17ClO4/c1-16-11-6-5-10(9-12(11)17-2)13(15)18-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3
(5)Std. InChIKey: VDKIZIBOFDIQRW-UHFFFAOYSA-N