4-(4-Bromophenyl)butanoic acid supplier

Name
4-(4-BROMOPHENYL)BUTANOIC ACID
EINECS
CAS No. 35656-89-4
Article Data24
CAS DataBase
Density 1.464 g/cm³
Solubility
Melting Point 67 °C
Formula C₁₀H₁₁BrO₂
Boiling Point 351.05 °C at 760 mmHg
Molecular Weight 243.1
Flash Point 166.11 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms Butyricacid, 4-(p-bromophenyl)- (7CI);4-(p-Bromophenyl)butyric acid;NSC 74918;
PSA 37.30000
LogP 2.85640

4-(4-Bromophenyl)butanoic acid Specification

The IUPAC name of 4-(4-Bromophenyl)butanoic acid is 4-(4-bromophenyl)butanoic acid. With the CAS registry number 35656-89-4, it is also named as Benzenebutanoic acid,4-bromo-. The product's category is chiral chemicals. Moreover, its molecular formula is C₁₀H₁₁BrO₂ and its molecular weight is 243.1.

The other characteristics of 4-(4-Bromophenyl)butanoic acid can be summarized as: (1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.36; (4)ACD/LogD (pH 7.4): 0.56; (5)ACD/BCF (pH 5.5): 23.01; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 190.4; (8)ACD/KOC (pH 7.4): 3.03; (9)H bond acceptors: 2; (10)H bond donors: 1; (11)Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 54.32 cm³; (15)Molar Volume: 166 cm³; (16)Polarizability: 21.53×10^-24cm³; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.463 g/cm³; (19)Flash Point: 166.1 °C; (20)Melting Point: 67 °C; (21)Enthalpy of Vaporization: 62.86 kJ/mol; (22)Boiling Point: 351.1 °C at 760 mmHg; (23)Vapour Pressure: 1.57E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Brc1ccc(cc1)CCCC(=O)O
(2)InChI:InChI=1/C10H11BrO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)
(3)InChIKey:AGIIMNQWNPUJPT-UHFFFAOYAZ
(4)Std. InChI:InChI=1S/C10H11BrO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)
(5)Std. InChIKey:AGIIMNQWNPUJPT-UHFFFAOYSA-N

Product Name

4-(4-BROMOPHENYL)BUTANOIC ACID

4-(4-Bromophenyl)butanoic acid Specification

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