CAS 3966-30-1 Atrolactic acid, (-)- (HCID 736858)

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Basic information

CAS: 3966-30-1
Standard SMILES: C[C@](O)(C(=O)O)c1ccccc1
InChIKey: NWCHELUCVWSRRS-SECBINFHSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: Atrolactic acid, (-)-
IUPAC: (2R)-2-hydroxy-2-phenylpropanoic acid
English name: (R)-(-)-2-HYDROXY-2-PHENYLPROPIONIC ACID
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

3966-30-1Atrolactic acid, (-)-UNII-H38DKR9931(r)-atrolactic acidH38DKR9931(R)-2-PHENYLLACTIC ACID(R)-alpha-Hydroxy-alpha-methylbenzeneacetic acid(R)-(-)-ATROLACTIC ACIDBenzeneacetic acid, alpha-hydroxy-alpha-methyl-, (R)-Benzeneacetic acid, .alpha.-hydroxy-.alpha.-methyl-, (R)-BENZENEACETIC ACID, .ALPHA.-HYDROXY-.ALPHA.-METHYL-, (.ALPHA.R)-RefChem:199659

Show more names

(R)-Phenyllactic acid(R)-(-)-Atrolacticacid(R)-(-)-2-Phenyllacticacid(R)-2-Phenyl-2-hydroxypropionic acid(R)-2-Phenyl-2-hydroxypropanoic acid(2R)-2-Phenyl-2-hydroxypropanoic acid(R)-2-HYDROXY-2-METHYLBENZENEACETIC ACID(R)-(-)-2-Hydroxy-2-phenylpropionic acid,99%

BENZENEACETIC ACID, ALPHA-HYDROXY-ALPHA-METHYL-, (ALPHAR)-(R)-2-HYDROXY-2-PHENYLPROPANOIC ACID(2R)-2-hydroxy-2-phenylpropanoic acid(R)-(-)-2-HYDROXY-2-PHENYLPROPIONIC ACIDMFCD00067699(R)-2-Hydroxy-2-phenylpropionic acid(-)-atrolactic acid2-Hydroxy-2-phenylpropanoic acid #

Database identifiers

CAS: 3966-30-1
PubChem CID: 736858
UNII: H38DKR9931
EC Number: 880-146-7
Nikkaji: J74.193K

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 173

Physicochemical properties

Melting point: 112 °C · 112 °C
Boiling point: 254.38 °C · 254.38°C (rough estimate)
Density: 1.1708 · 1.1708 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
pka: 3.53 · 3.53±0.25(Predicted)
BRN: 2936598 · 2936598
FDA UNII: 38 DKR9931 · H38DKR9931
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 22 · 22-24/25

Safety & regulation

Safety data

risk_code: 36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesIt is used in the asymmetric synthesis. Part III. Stereospecific synthesis of (R)-2-hydroxy-2-phenylpropionic acid, and (R)- and (S)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid. Configurational relationship between (R)(-)-2-hydroxy-2-phenylpropionic acid and (S)(+)-2-phenylpropionic acid.