CAS No.611-72-3,DL-Mandelic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	611-72-3
Name:	DL-Mandelic acid
Article Data:	268

Formula:	C₈H₈O₃
Molecular Weight:	152.15
Synonyms:	DL-2-Hydroxy-2-phenylacetic acid;(+/-)-alpha-Hydroxyphenylacetic acid;
EINECS:	210-277-1
Density:	1.322 g/cm³
Melting Point:	119-121 °C(lit.)
Boiling Point:	321.827 °C at 760 mmHg
Flash Point:	162.649 °C
Solubility:	150 g/L (20℃)
Appearance:	Wihte crystal or crystal powder
Hazard Symbols:	R21/22:;
Risk Codes:	21/22
Safety:	22-24/25
PSA:	57.53000
LogP:	0.80460

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Consensus Reports

DL-mandelic acid is reported in EPA TSCA Inventory.

Specification

The DL-Mandelic acid, with the CAS registry number 611-72-3, is also known as (+/-)-alpha-Hydroxyphenylacetic acid. It belongs to the product category of Fine Chemical & Intermediates. Its EINECS registry number is 202-007-6. This chemical's molecular formula is C₈H₈O₃ and molecular weight is 152.15. What's more, its IUPAC name is called 2-Hydroxy-2-phenylacetic acid. It should be stored in a cool, dry and well-ventilated place. When you are dealing with this chemical, you should be very careful. This chemical is harmful in contact with skin and if swallowed. Therefore, you should avoid contacting with skin and eyes.

Physical properties about DL-Mandelic acid are: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.98; (4)ACD/LogD (pH 7.4): -3.12; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.53 Å²; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 38.904 cm³; (15)Molar Volume: 115.131 cm³; (16)Polarizability: 15.423×10^-24 cm³; (17)Surface Tension: 60.47 dyne/cm; (18)Density: 1.322 g/cm³; (19)Flash Point: 162.649 °C; (20)Enthalpy of Vaporization: 59.501 kJ/mol; (21)Boiling Point: 321.827 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of DL-Mandelic acid: this chemical can be prepared by 2,2-dichloro-1-phenyl-ethanone. This reaction needs reagent NaOH at temperature of 120-125 °C. The reaction time is 3 hours. The yield is 50 %.

DL-Mandelic acid can be prepared by 2,2-dichloro-1-phenyl-ethanone.

Uses of DL-Mandelic acid: it is used to produce other chemicals. For example, it can react with 4-methyl-aniline to get mandelic acid-p-toluidide. The reaction occurs with reagents N-(1-methanesulfonyl)benzotriazole, triethylamine and other condition of heating for 18 hours. The yield is 72 %.

DL-Mandelic acid can react with 4-methyl-aniline to get mandelic acid-p-toluidide.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(O)c1ccccc1
(2) InChI: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
(3) InChIKey: IWYDHOAUDWTVEP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LDLo	oral	2gm/kg (2000mg/kg)	GASTROINTESTINAL: GASTRITIS LIVER: OTHER CHANGES GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 64, Pg. 79, 1940.
rat	LD50	intramuscular	> 300mg/kg (300mg/kg)		Experimental Medicine and Surgery. Vol. 4, Pg. 223, 1946.
rat	LD50	intraperitoneal	4100mg/kg (4100mg/kg)		Bollettino Chimico Farmaceutico. Vol. 112, Pg. 53, 1973.
rat	LDLo	oral	3gm/kg (3000mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 64, Pg. 79, 1940.