3-Chloro-4-isopropoxybenzoic acid supplier

Name
3-CHLORO-4-ISOPROPOXY-BENZOIC ACID
EINECS
CAS No. 213598-07-3
Article Data24
CAS DataBase
Density 1.253 g/cm³
Solubility 37.05 mg/L in water at 25 °C
Melting Point
Formula C₁₀H₁₁ClO₃
Boiling Point 322.9 °C at 760 mmHg
Molecular Weight 214.649
Flash Point 149.073 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Chloro-4-[(1-methylethyl)oxy]benzoicacid;3-Chloro-4-isopropoxybenzoic acid;
PSA 46.53000
LogP 2.82540

3-Chloro-4-isopropoxybenzoic acid Specification

The systematic name of 3-Chloro-4-isopropoxybenzoic acid is 3-chloro-4-(propan-2-yloxy)benzoic acid. With the CAS registry number 213598-07-3, it is also named as Benzoic acid,3-chloro-4-(1-methylethoxy)-. The product's solubility is 37.05 mg/L in water at 25 °C. And its molecular formula is C₁₀H₁₁ClO₃ and its molecular weight is 214.65.

The other characteristics of 3-Chloro-4-isopropoxybenzoic acid can be summarized as: (1)ACD/LogP: 3.53 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 3 ; (4)ACD/LogD (pH 7.4): 1 ; (5)ACD/BCF (pH 5.5): 26 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 160 ; (8)ACD/KOC (pH 7.4): 4 ; (9)H bond acceptors: 3 ; (10)H bond donors: 1 ; (11)Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.543 ; (13)Molar Refractivity: 53.981 cm³ ; (14)Molar Volume: 171.306 cm³ ; (15)Surface Tension: 43.087 dyne/cm ; (16)Density: 1.253 g/cm³ ; (17)Flash Point: 149.073 °C ; (18)Enthalpy of Vaporization: 59.621 kJ/mol ; (19)Boiling Point: 322.881 °C at 760 mmHg ; (20)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Clc1cc(ccc1OC(C)C)C(O)=O;
(2)InChI:InChI=1/C10H11ClO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,1-2H3,(H,12,13);
(3)InChIKey:QXSPLPLQLJAPSM-UHFFFAOYAD;
(4)Std. InChI:InChI=1S/C10H11ClO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,1-2H3,(H,12,13);
(5)Std. InChIKey:QXSPLPLQLJAPSM-UHFFFAOYSA-N.

Product Name

3-CHLORO-4-ISOPROPOXY-BENZOIC ACID

3-Chloro-4-isopropoxybenzoic acid Specification

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