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Methyl 4'-bromo[1,1'-biphenyl]-4-carboxylate

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Name

Methyl 4'-bromo[1,1'-biphenyl]-4-carboxylate

EINECS N/A
CAS No. 89901-03-1 Density 1.394 g/cm3
PSA 26.30000 LogP 3.90270
Solubility Slightly soluble in water. Melting Point 146-148 °C
Formula C14H11BrO2 Boiling Point 382.7 °C at 760 mmHg
Molecular Weight 291.144 Flash Point 185.3 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 89901-03-1 (METHYL 4'-BROMO[1,1'-BIPHENYL]-4-CARBOXYLATE) Hazard Symbols Xi,N
Synonyms

4'-Bromobiphenyl-4-carboxylicacid methyl ester;Methyl 4'-bromobiphenyl-4-carboxylate;

Article Data 18

Methyl 4'-bromo[1,1'-biphenyl]-4-carboxylate Specification

The Methyl 4'-bromo[1,1'-biphenyl]-4-carboxylate, with the CAS registry number 189901-03-1, has the systematic name of (6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-one and IUPAC name of methyl 4-(4-bromophenyl)benzoate. The molecular formula of the chemical is C14H11BrO2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.29; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5):  ; (4)ACD/LogD (pH 7.4):  ; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 26.3 Å2; (9)Index of Refraction: 1.588; (10)Molar Refractivity: 70.3 cm3; (11)Molar Volume: 208.7 cm3; (12)Polarizability: 27.87×10-24cm3; (13)Surface Tension: 43.4 dyne/cm; (14)Density: 1.394 g/cm3; (15)Flash Point: 185.3 °C; (16)Enthalpy of Vaporization: 63.12 kJ/mol; (17)Boiling Point: 382.7 °C at 760 mmHg; (18)Vapour Pressure: 4.62E-06 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
 
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc2ccc(c1ccc(C(=O)OC)cc1)cc2
(2)InChI: InChI=1/C14H11BrO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h2-9H,1H3
(3)InChIKey: JHNMJLKCONRGMK-UHFFFAOYAM

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