CAS No.56181-82-9,3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	56181-82-9
Name:	3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenol
Article Data:	1

Formula:	C₂₂H₁₉BrO
Molecular Weight:	379.296
Synonyms:	56181-82-9
EINECS:	260-038-0
Density:	1.359 g/cm³
Boiling Point:	512.8 °C at 760 mmHg
Flash Point:	263.9 °C
Appearance:	Cream To Pale Solid Powder.
PSA:	20.23000
LogP:	5.87950

Synthetic route

: 60313-01-1
3-(4''-Bromobiphenyl-4'-yl)-1,2,3,4-tetrahydronaphthalen-1-one

: 56181-82-9
(+/-)-cis/trans-3-(4''-Bromobiphenyl-4'-yl)-1,2,3,4-tetrahydronaphthalen-1-ol

Conditions

Conditions	Yield
With sodium tetrahydroborate In ethanol at 20℃; for 2h;	85%

: 92-66-0
4-bromo-1,1'-biphenyl

K4[Fe(CN)6]: K4[Fe(CN)6]

: 56181-82-9
(+/-)-cis/trans-3-(4''-Bromobiphenyl-4'-yl)-1,2,3,4-tetrahydronaphthalen-1-ol

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 88 percent / AlCl3 / CH2Cl2 / 16 h / -10 °C 2: 95 percent / Zn; I2 / benzene / 1 h / Heating 3: 85 percent / Et3SiH; TFA; BF3*Et2O / CH2Cl2 / 8 h / Heating 4: 93 percent / aq. KOH / 8 h / Heating 5: 80 percent / polyphosphoric acid / 1 h / 80 °C 6: 85 percent / NaBH4 / ethanol / 2 h / 20 °C View Scheme

: 60312-95-0
1-[4'-bromo(1,1'-biphenyl)-4-yl]-2-phenylethan-1-one

: 56181-82-9
(+/-)-cis/trans-3-(4''-Bromobiphenyl-4'-yl)-1,2,3,4-tetrahydronaphthalen-1-ol

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 95 percent / Zn; I2 / benzene / 1 h / Heating 2: 85 percent / Et3SiH; TFA; BF3*Et2O / CH2Cl2 / 8 h / Heating 3: 93 percent / aq. KOH / 8 h / Heating 4: 80 percent / polyphosphoric acid / 1 h / 80 °C 5: 85 percent / NaBH4 / ethanol / 2 h / 20 °C View Scheme

: 103-80-0
phenylacetyl chloride

: 56181-82-9
(+/-)-cis/trans-3-(4''-Bromobiphenyl-4'-yl)-1,2,3,4-tetrahydronaphthalen-1-ol

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 88 percent / AlCl3 / CH2Cl2 / 16 h / -10 °C 2: 95 percent / Zn; I2 / benzene / 1 h / Heating 3: 85 percent / Et3SiH; TFA; BF3*Et2O / CH2Cl2 / 8 h / Heating 4: 93 percent / aq. KOH / 8 h / Heating 5: 80 percent / polyphosphoric acid / 1 h / 80 °C 6: 85 percent / NaBH4 / ethanol / 2 h / 20 °C View Scheme

: 124325-90-2
3-(4'-Bromo-biphenyl-4-yl)-4-phenyl-butyric acid ethyl ester

: 56181-82-9
(+/-)-cis/trans-3-(4''-Bromobiphenyl-4'-yl)-1,2,3,4-tetrahydronaphthalen-1-ol

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 93 percent / aq. KOH / 8 h / Heating 2: 80 percent / polyphosphoric acid / 1 h / 80 °C 3: 85 percent / NaBH4 / ethanol / 2 h / 20 °C View Scheme

: 124325-89-9
3-(4'-Bromo-biphenyl-4-yl)-4-phenyl-butyric acid

: 56181-82-9
(+/-)-cis/trans-3-(4''-Bromobiphenyl-4'-yl)-1,2,3,4-tetrahydronaphthalen-1-ol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 80 percent / polyphosphoric acid / 1 h / 80 °C 2: 85 percent / NaBH4 / ethanol / 2 h / 20 °C View Scheme

: 124325-88-8
3-(4'-bromo-biphenyl-4-yl)-3-hydroxy-4-phenyl-butyric acid ethyl ester

: 56181-82-9
(+/-)-cis/trans-3-(4''-Bromobiphenyl-4'-yl)-1,2,3,4-tetrahydronaphthalen-1-ol

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 85 percent / Et3SiH; TFA; BF3*Et2O / CH2Cl2 / 8 h / Heating 2: 93 percent / aq. KOH / 8 h / Heating 3: 80 percent / polyphosphoric acid / 1 h / 80 °C 4: 85 percent / NaBH4 / ethanol / 2 h / 20 °C View Scheme

: 56181-82-9
(+/-)-cis/trans-3-(4''-Bromobiphenyl-4'-yl)-1,2,3,4-tetrahydronaphthalen-1-ol

: 70942-04-0
1-Bromo-3-(4'-bromo-biphenyl-4-yl)-1,2,3,4-tetrahydro-naphthalene

Conditions

Conditions	Yield
With phosphorus tribromide In dichloromethane at 0℃;	94%
With phosphorus tribromide In dichloromethane at -10℃; for 1h;

: 1076-38-6
4-hydroxy[1]benzopyran-2-one

: 56181-82-9
(+/-)-cis/trans-3-(4''-Bromobiphenyl-4'-yl)-1,2,3,4-tetrahydronaphthalen-1-ol

: (3-[(1R,3S)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one)

: (3-[(1R,3R)-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one)

Conditions

Conditions	Yield
With hydrogenchloride at 160℃; for 0.5h; Yield given. Yields of byproduct given;

...Expand

: 56181-82-9
(+/-)-cis/trans-3-(4''-Bromobiphenyl-4'-yl)-1,2,3,4-tetrahydronaphthalen-1-ol

: 3-[3-(4'-bromo-biphenyl-4-yl)-1,2,3,4-tetrahydro-naphthalen-1-yl]-4-hydroxy-6-methyl-6-phenyl-5,6-dihydro-pyran-2-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: PBr3 / CH2Cl2 / 1 h / -10 °C 2.1: NaH / tetrahydrofuran / 0.5 h / 0 °C 2.2: 61 percent / tetrahydrofuran / 2 h / Heating View Scheme

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Specification

The 3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenol, with cas registry number 56181-82-9, has the systematic name of 3-(4'-bromobiphenyl-4-yl)-1,2,3,4-tetrahydronaphthalen-1-ol. And its IUPAC name is 3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-ol.

Physical properties about this chemical are: (1)ACD/LogP: 6.40; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.4; (4)ACD/LogD (pH 7.4): 6.4; (5)ACD/BCF (pH 5.5): 42824.56; (6)ACD/BCF (pH 7.4): 42824.56; (7)ACD/KOC (pH 5.5): 71936.34; (8)ACD/KOC (pH 7.4): 71936.34; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 101.35 cm³; (15)Molar Volume: 278.9 cm³; (16)Polarizability: 40.18×10^-24cm³; (17)Surface Tension: 48.8 dyne/cm; (18)Enthalpy of Vaporization: 82.55 kJ/mol; (19)Vapour Pressure: 2.44E-11 mmHg at 25°C.

Uses of 3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenol: it can be used to produce 1-bromo-3-(4'-bromo-biphenyl-4-yl)-1,2,3,4-tetrahydro-naphthalene. This reaction will need reagent PBr₃ and solvent CH₂Cl_2.The temperature of this reaction is 0 ℃.The yield is about 94%.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(cc1)c2ccc(cc2)C4Cc3c(cccc3)C(O)C4
(2)InChI: InChI=1/C22H19BrO/c23-20-11-9-16(10-12-20)15-5-7-17(8-6-15)19-13-18-3-1-2-4-21(18)22(24)14-19/h1-12,19,22,24H,13-14H2
(3)InChIKey: LGYMGAWTNGCUFA-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C22H19BrO/c23-20-11-9-16(10-12-20)15-5-7-17(8-6-15)19-13-18-3-1-2-4-21(18)22(24)14-19/h1-12,19,22,24H,13-14H2
(5)Std. InChIKey: LGYMGAWTNGCUFA-UHFFFAOYSA-N