CAS No.100306-33-0,(1R)-3-Chloro-1-phenyl-propan-1-ol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	100306-33-0
Name:	(1R)-3-Chloro-1-phenyl-propan-1-ol
Article Data:	52
Cas Database

Formula:	C₉H₁₁ClO
Molecular Weight:	170.639
Synonyms:	Benzenemethanol,α-(2-chloroethyl)-, (R)-;(+)-3-Chloro-1-phenyl-1-propanol;(R)-(+)-3-Chloro-1-phenyl-1-propanol;(R)-3-Chloro-1-phenyl-1-propanol;(R)-3-Chloro-1-phenyl-propanol;(R)-3-Chloro-1-phenylpropanol;
EINECS:	627-168-3
Density:	1.149 g/cm³
Melting Point:	58-61 °C
Boiling Point:	296.4°C at 760 mmHg
Flash Point:	132°C
Appearance:	off-white cryst
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	20.23000
LogP:	2.34890

Synthetic route

: 936-59-4
3-chloropropiophenone

: 100306-33-0
(1R)-3-chloro-1-phenylpropanol

Conditions

Conditions	Yield
With borane; S-oxaborolidine In tetrahydrofuran at 0℃; for 0.833333h;	99%
With dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; C22H32N4O4S2; water; sodium formate at 40℃; for 0.25h; Air atmosphere; optical yield given as %ee; enantioselective reaction;	99%
With dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; (1R,2R)-9H-fluorene-2,7-disulfonic acid bis-[(2-amino-cyclohexyl)amide]; sodium formate In water at 40℃; for 0.25h; optical yield given as %ee; enantioselective reaction;	99%

: 936-59-4
3-chloropropiophenone

A: 100306-34-1
3-chloro-1-phenylpropanol

B: 100306-33-0
(1R)-3-chloro-1-phenylpropanol

Conditions

Conditions	Yield
With dimethylsulfide borane complex; C23H22BNO3 In tetrahydrofuran at 20℃; for 2h; Reagent/catalyst;	A n/a B 75%
With dimethylsulfide borane complex; (+)-3-exo-amino-7,7-dimethoxynorbornan-2-exo-ol In tetrahydrofuran at 25℃; for 2h;	A 65% B n/a
With dimethylsulfide borane complex; chiral diphenyloxazaborolidine In tetrahydrofuran at 25℃; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

: 108-22-5
Isopropenyl acetate

: 18776-12-0
3-chloro-1-phenyl-propan-1-ol

A: 100306-34-1
3-chloro-1-phenylpropanol

B: 100306-33-0
(1R)-3-chloro-1-phenylpropanol

C: (R)-3-chloro-1-phenyl-1-propyl acetate

Conditions

Conditions	Yield
With Pseudomonas cepacia lipase immobilized on toyonite; potassium tert-butylate; sodium carbonate; [2,3,4,5-Ph4(η5-C4CNH(i-Pr))]Ru(CO)2Cl In toluene at 25℃; for 168h;	A n/a B n/a C 31%
With Burkholderia species lipoprotein lipase; C51H77NO17; dextrin In toluene at 25℃; for 6h; Enzymatic reaction; enantioselective reaction;	A n/a B n/a C n/a

...Expand

: 108-05-4
vinyl acetate

: 18776-12-0
3-chloro-1-phenyl-propan-1-ol

A: 100306-34-1
3-chloro-1-phenylpropanol

B: 100306-33-0
(1R)-3-chloro-1-phenylpropanol

C: (R)-3-chloro-1-phenyl-1-propyl acetate

Conditions

Conditions	Yield
With lipase from Pseudomonas fluorescens In hexane at 20℃; for 21h; Resolution of racemate; Enzymatic reaction; optical yield given as %ee; enantioselective reaction;	A n/a B n/a C 25%

...Expand

: (R)-3-chloro-1-phenyl-1-propyl acetate

: 100306-33-0
(1R)-3-chloro-1-phenylpropanol

Conditions

Conditions	Yield
With lipase from Candida rugosa at 20℃; for 5h; pH=8; aq. phosphate buffer; Enzymatic reaction; stereoselective reaction;	23%

: Phenyl-acetic acid 3-chloro-1-phenyl-propyl ester

: 100306-33-0
(1R)-3-chloro-1-phenylpropanol

Conditions

Conditions	Yield
In acetonitrile at 27 - 28℃; 0.1 M aq. phosphate buffer (pH 8.0), penicillin G aminohydrolase (PGA);	18%

: 141987-54-4
1-Phenyl-3-chlor-propyl-monochloracetat

: 100306-33-0
(1R)-3-chloro-1-phenylpropanol

Conditions

Conditions	Yield
With buffer pH 7 lipase from Pseudomonas fluorescens (SAM-2);

: 141987-54-4
1-Phenyl-3-chlor-propyl-monochloracetat

A: 100306-33-0
(1R)-3-chloro-1-phenylpropanol

B: 142037-19-2
Chloro-acetic acid (S)-3-chloro-1-phenyl-propyl ester

Conditions

Conditions	Yield
pH 7, Pseudomonas sp. lipase (SAM-2);

: 293322-40-4
3-Cloro-1-phenylpropyl butanoate

A: 100306-34-1
3-chloro-1-phenylpropanol

B: 100306-33-0
(1R)-3-chloro-1-phenylpropanol

Conditions

Conditions	Yield
With phosphate buffer; novozyme 435 at 30℃; for 288h; pH=7; Hydrolysis; Title compound not separated from byproducts;

: 936-59-4
3-chloropropiophenone

A: 93-54-9
1-Phenyl-1-propanol

B: 100306-34-1
3-chloro-1-phenylpropanol

C: 100306-33-0
(1R)-3-chloro-1-phenylpropanol

D: 93-55-0
1-phenyl-propan-1-one

Conditions

Conditions	Yield
With Merulius tremellosus ono991 In acetone at 28℃; for 72h; Title compound not separated from byproducts;

...Expand

Raw Materials

936-59-4

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Specification

This chemical has the IUPAC name (1R)-3-Chloro-1-phenyl-propan-1-ol. With the CAS registry number 100306-33-0, it is also known as Benzenemethanol, α-(2-chloroethyl)-, (αR)-. Its molecular formula is C₉H₁₁ClO and its product categories are Chiral; Amino Acid Derivatives. However, this chemical which is off-white cryst should be kept cool and dry, away from the oxides.

Other characteristics of the (1R)-3-Chloro-1-phenyl-propan-1-ol can be summarised as followings: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.2; (4)ACD/LogD (pH 7.4): 2.2; (5)ACD/BCF (pH 5.5): 27.44; (6)ACD/BCF (pH 7.4): 27.44; (7)ACD/KOC (pH 5.5): 372.6; (8)ACD/KOC (pH 7.4): 372.6; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 46.82 cm³; (15)Molar Volume: 148.3 cm³; (16)Polarizability: 18.56×10^-24cm³; (17)Surface Tension: 41.8 dyne/cm; (18)Density: 1.149 g/cm³; (19)Flash Point: 132 °C; (20)Enthalpy of Vaporization: 56.62 kJ/mol; (21)Boiling Point: 296.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000651 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: ClCC[C@@H](O)c1ccccc1
2.InChI: InChI=1/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/s1
3.InChIKey: JZFUHAGLMZWKTF-SECBINFHBM