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Home> Encyclopedia >   /  Organic Acid  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical  /  Organic Intermediates
(S)-(+)-Mandelic acid structure
(S)-(+)-Mandelic acid structure

(S)-(+)-Mandelic acid

Iupac Name:(2S)-2-hydroxy-2-phenylacetic acid
CAS No.:17199-29-0
Molecular Weight:152.15
Introduction: Antiseptic (urinary). View more+
1. Names and Identifiers
1.1 Name
(S)-(+)-Mandelic acid
1.2 Synonyms

(+)-(S)-Mandelic acid (+)-Mandelic acid (+)-α-Hydroxyphenylacetic acid (2S)-2-Hydroxy-2-(phenyl)ethanoic acid (2S)-2-Hydroxy-2-phenylacetic acid (S)-(+)-alpha-Hydroxyphenylacetic acid (S)-(+)-Amygdalic Acid (S)-(+)-Hydroxyphenylacetic acid (s)-(+)-mandelic (S)-2-Hydroxy-2-(phenyl)ethanoic acid (S)-2-Hydroxy-2-phenylacetic acid (S)-Amygdalic acid (s)-benzeneaceticaci (S)-Hydroxyphenylaceticacid (S)-Mandelic acid (S)-α-Hydroxybenzeneacetic acid (S)-α-Hydroxyphenylacetic acid (αS)-α-Hydroxybenzeneacetic acid Benzeneacetic acid, α-hydroxy-, (S)- Benzeneacetic acid, α-hydroxy-, (αS)- Benzeneaceticacid,alpha-hydroxy-,(S)- L-(+)-Mandelic acid L-mandelate L-Mandelic acid Mandelic acid, L-(+)-

1.3 CAS No.
17199-29-0
1.4 CID
439616
1.5 EINECS(EC#)
241-240-8
1.6 Molecular Formula
C8H8O3 (isomer)
1.7 Inchi
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
1.8 InChkey
IWYDHOAUDWTVEP-ZETCQYMHSA-N
1.9 Canonical Smiles
C1=CC=C(C=C1)C(C(=O)O)O
1.10 Isomers Smiles
C1=CC=C(C=C1)[C@@H](C(=O)O)O
2. Properties
3.1 Density
1.3410
3.1 Melting point
131-134 °C(lit.)
3.1 Boiling point
234.6°C (rough estimate)
3.1 Refractive index
153.5 ° (C=1, H2O)
3.1 Flash Point
162.6°C
3.1 Vapour pressure
0.00012mmHg at 25°C
3.1 Precise Quality
152.04700
3.1 PSA
57.53000
3.1 logP
0.80460
3.1 Solubility
100 g/L (25 ºC)
3.2 Appearance
White crystals
3.3 Chemical Properties
white to light yellow crystal powde
3.4 Color/Form
White to Yellow Solid
3.5 PH
2.1 (60g/l, H2O, 20℃)
3.6 Physical
Solid
3.7 pKa
3.41±0.25(Predicted)
3.8 Water Solubility
Soluble
3.9 Stability
Stable, but light sensitive. Combustible. Incompatible with strong bases, strong oxidizing agents, strong reducing agents.
3.10 StorageTemp
Store in a cool, dry place. Do not store in direct sunlight. Store in a tightly closed container.
3. Use and Manufacturing
4.1 GHS Classification
Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 144 companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 9 of 144 companies. For more detailed information, please visit ECHA C&L website

Of the 15 notification(s) provided by 135 of 144 companies with hazard statement code(s):

H302 (34.81%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (45.19%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (91.11%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H335 (44.44%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
4.2 Purification Methods
Purify the mandelic acids by recrystallisation from H2O, *C6H6 or CHCl3. [Roger J Chem Soc 2168 1932,Jamison & Turner J Chem Soc 611 1942.] They have solubilities in H2O of ca 11% at 25o. [Banks & Davies J Chem Soc 73 1938.] The S-benzylisothiuronium salts has m 180o (from H2O) and [] D 25 (+) and (-) 57o (c20, EtOH) [El Masri et al. Biochem J 68 199 1958]. [Beilstein 10 IV 564.] (S)-(+)-Mandelic acid Preparation Products And Raw materials Preparation Products
4.3 Storage
Light Sensitive. Ambient temperatures.
4.4 Usage
Antiseptic (urinary).
4. Safety and Handling
5.1 Hazard Codes
Xi
5.1 Risk Statements
36/37/38
5.1 Safety Statements
22-24/25-37/39-26-36
5.1 RIDADR
25kgs in
5.1 WGK Germany
3
5.1 Sensitive
Light Sensitive
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 BRN
2208678
9.1 Chemical Properties
white to light yellow crystal powde
9.2 Uses
Antiseptic (urinary).
9.3 Purification Methods
Purify the mandelic acids by recrystallisation from H2O, *C6H6 or CHCl3. [Roger J Chem Soc 2168 1932,Jamison & Turner J Chem Soc 611 1942.] They have solubilities in H2O of ca 11% at 25o. [Banks & Davies J Chem Soc 73 1938.] The S-benzylisothiuronium salts has m 180o (from H2O) and [] D 25 (+) and (-) 57o (c20, EtOH) [El Masri et al. Biochem J 68 199 1958]. [Beilstein 10 IV 564.]
9.4 Usage
(S)-(+)-Mandelic acid is a versatile reagent used in the resolution of racemates and the preparation of amides, Pharmaceutical Intermediates.
10. Computational chemical data
  • Molecular Weight:152.15g/mol
  • Molecular Formula:C8H8O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:152.047344113
  • Monoisotopic Mass:152.047344113
  • Complexity:138
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:57.5
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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