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Name	2-Bibenzylcarboxylic acid	EINECS	225-511-8
CAS No.	4890-85-1	Density	1.157 g/cm³
PSA	37.30000	LogP	3.17000
Solubility	N/A	Melting Point	127-132 °C
Formula	C₁₅H₁₄O₂	Boiling Point	358.4 °C at 760 mmHg
Molecular Weight	226.275	Flash Point	168.8 °C
Transport Information	N/A	Appearance	white to off-white crystalline powder
Safety	37/39-26	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
Synonyms	Benzoicacid, o-phenethyl- (6CI,7CI,8CI);2-(2-Phenethyl)benzoic acid;2-(2-Phenylethyl)benzoic acid;2-(Phenethyl)benzoic acid;o-Phenethylbenzoic acid;	Article Data	41

2-Bibenzylcarboxylic acid Synthetic route

: potassium 4-methyl-1-phenyl-2,6,7-trioxa-1-borabicyclo-[2.2.2]octan-1-uide

: 35040-52-9
o-(2-bromoethyl)benzaldehyde

: 4890-85-1
o-phenethylbenzoic acid

Conditions

Conditions	Yield
With dmap; dichloro bis(acetonitrile) palladium(II); bis-[(trifluoroacetoxy)iodo]benzene In 1,4-dioxane; acetonitrile at 70℃; for 24h; Temperature; Reagent/catalyst;	97.2%

: 4767-56-0
(Z)-3-benzylidenephthalide

: 4890-85-1
o-phenethylbenzoic acid

Conditions

Conditions	Yield
With hydrogen; nickel In isopropyl alcohol at 60℃; under 3102.9 Torr; 20-24 h, other reagents: palladium or platinum on carbon, platinum oxide;	96%

: 5079-90-3
(E)-2-styrylbenzoic acid

: 4890-85-1
o-phenethylbenzoic acid

Conditions

Conditions	Yield
With oxygen; guanidine nitrate; hydrazine hydrate In ethanol at 80℃; under 760.051 Torr; for 16h;	95%
Multi-step reaction with 2 steps 1: chloroform; chlorine 2: palladium/charcoal; ethanol / Hydrogenation View Scheme
Multi-step reaction with 2 steps 1: ethanol / Irradiation 2: palladium/charcoal; ethanol / Hydrogenation View Scheme
Multi-step reaction with 2 steps 1: ethanol / Irradiation.UV-Licht 2: palladium/charcoal; ethanol / Hydrogenation View Scheme

: 60901-21-5, 5079-90-3, 66374-10-5
2-styrylbenzoic acid

: 4890-85-1
o-phenethylbenzoic acid

Conditions

Conditions	Yield
With sodium tetrahydroborate; sodium hydroxide In water at 20 - 60℃;	89%
With iron(III) chloride hexahydrate; hydrazine hydrate In ethanol at 80℃; for 24h;	75%
With palladium carbon (20 wt%); hydrogen under 760.051 Torr;	905 mg

: 7011-98-5
3-benzyl-3H-isobenzofuran-1-one

: 4890-85-1
o-phenethylbenzoic acid

Conditions

Conditions	Yield
With palladium 10% on activated carbon; W(OTf)6; hydrogen; acetic acid at 100℃; under 760.051 Torr; for 12h;	86%
With palladium on activated carbon; W(OTf)6; hydrogen In acetic acid at 50℃; under 760.051 Torr; for 12h;	86%
With chloro-trimethyl-silane; sodium iodide In acetonitrile for 2h; Heating;	2%
With hydrogenchloride; sodium amalgam; ethanol

: 575-61-1
Isoaurone

: 4890-85-1
o-phenethylbenzoic acid

Conditions

Conditions	Yield
With limonene.; palladium on activated charcoal for 3h; Heating;	86%
With phosphorus; hydrogen iodide
(i) aq. KOH, (ii) (electrochemical reduction); Multistep reaction;
With phosphorus; hydrogen iodide at 165 - 170℃;
(i) aq. NaOH, (ii) H2, Pd-C; Multistep reaction;

: 124-38-9
carbon dioxide

: 103-29-7
1,1'-(1,2-ethanediyl)bisbenzene

: 4890-85-1
o-phenethylbenzoic acid

Conditions

Conditions	Yield
With Et3SiB(C6F5)4 In chlorobenzene at 20℃; under 22502.3 Torr; for 18h;	73%

: 869070-21-3
2-[2-(3-bromo-phenyl)-vinyl]-benzoic acid

A: 198707-81-2
2-(3-bromophenethyl)benzoic acid

B: 4890-85-1
o-phenethylbenzoic acid

Conditions

Conditions	Yield
Stage #1: 2-[2-(3-bromo-phenyl)-vinyl]-benzoic acid With ammonia In water at 50℃; for 0.5h; Charcoal; Stage #2: With hydrogen; 5% rhodium-on-charcoal In water at 47℃; under 15201 - 22801.5 Torr; for 0.5h; Stage #3: With hydrogenchloride In water pH=2;	A 71% B n/a

: 575-61-1
Isoaurone

A: 7011-98-5
3-benzyl-3H-isobenzofuran-1-one

B: 4890-85-1
o-phenethylbenzoic acid

Conditions

Conditions	Yield
With phosphorus; hydrogen iodide In toluene at 120℃; for 15h;	A 12% B 65%
With phosphorus; hydrogen iodide at 120℃; for 4h; Product distribution; other reag., other reaction time; without/with irrad.;	A 50% B 35%

: 2674-44-4, 146518-60-7
3-phenyl-isochroman-1-one

: 4890-85-1
o-phenethylbenzoic acid

Conditions

Conditions	Yield
With hydrogenchloride; sodium amalgam; ethanol

2-Bibenzylcarboxylic acid Chemical Properties

Molecular Structure:

Molecular Formula: C₁₅H₁₄O₂
Molecular Weight: 226.2705
IUPAC Name: 2-Phenethylbenzoic acid
Synonyms of 2-Bibenzylcarboxylic acid (CAS NO.4890-85-1): EINECS 225-511-8 ; o-Phenethylbenzoic acid
CAS NO: 4890-85-1
Melting point: 127-132 °C
Index of Refraction: 1.603
Molar Refractivity: 67.21 cm³
Molar Volume: 195.4 cm³
Surface Tension: 49.3 dyne/cm
Density: 1.157 g/cm³
Flash Point: 168.8 °C
Enthalpy of Vaporization: 63.72 kJ/mol
Boiling Point: 358.4 °C at 760 mmHg
Vapour Pressure of 2-Bibenzylcarboxylic acid (CAS NO.4890-85-1): 9.26E-06 mmHg at 25°C

2-Bibenzylcarboxylic acid Safety Profile

Hazard Codes of 2-Bibenzylcarboxylic acid (CAS NO.4890-85-1): Irritant Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 37/39-26
S37/39: Wear suitable gloves and eye/face protection.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

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