CAS 2768-42-5 (R)-3-hydroxy-3-phenylpropionic acid (HCID 6950815)

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Basic information

CAS: 2768-42-5
Standard SMILES: O=C(O)C[C@@H](O)c1ccccc1
InChIKey: AYOLELPCNDVZKZ-MRVPVSSYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol

Overview

(R)-3-hydroxy-3-phenylpropionic acid is a 3-hydroxy-3-phenylpropionic acid. It is an enantiomer of a (S)-3-hydroxy-3-phenylpropionic acid.

Names & identifiers

Preferred name: (R)-3-hydroxy-3-phenylpropionic acid
IUPAC: (3R)-3-hydroxy-3-phenylpropanoic acid
English name: (R)-(+)-3-Hydroxy-3-phenylpropionic acid
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

2768-42-5(3R)-3-hydroxy-3-phenylpropanoic acid(R)-3-hydroxy-3-phenylpropionic acidCHEBI:51059RefChem:70260681-742-8(R)-(+)-3-HYDROXY-3-PHENYLPROPIONIC ACID(r)-3-hydroxy-3-phenylpropanoic acidMFCD00145219Benzenepropanoic acid, beta-hydroxy-, (betaR)-Benzenepropanoic acid, |A-hydroxy-, (|AR)-SCHEMBL904476

Show more names

(3R)-3-hydroxy-3-phenylpropanoate(R)-3-Hydroxy-3-phenylpropionic acid,99%(R)-(+)-3-HYDROXY-3-PHENYLPROPIONIC ACID, 98+%

(r)-3-hydroxy-3-phenylpropanoicacidAKOS027320973(3R)-3-hydroxy-3-phenyl-propanoic acidAS-64780SY147700(r)-(+)-3-hydroxy-3-phenylpropanoic acidCS-0207172EN300-125238

Database identifiers

CAS: 2768-42-5
PubChem CID: 6950815
ChEBI: CHEBI:51059
EC Number: 108-986-5、681-742-8

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: 116 · 116-119 °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)
storage temp.: 0 · 0-6°C
pka: 4.25 · 4.25±0.10(Predicted)
BRN: 3197772 · 3197772
Symbol(GHS): 7 · GHS07
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-36
Safety Statements: 24 · 24/25-26

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 4 (20%)

Eye Irrit. 2 (100%)

Safety data

risk_code: 36/37/38-36
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-26
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesIt is employed in the synthesis and evaluation of a novel, reusable solid-supported open chain chiral auxiliary derived from m-hydrobenzoin for the diastereoselective reduction of α-keto esters.

Suppliers9 total

阿法埃莎（中国）化学有限公司400-6106006 · [email protected]

上海迪外化工科技有限公司021-61551100

石家庄州昆医药科技有限公司0311-83784138 18633934202 · [email protected]

南京今冉生物新材料科技有限公司+86-025-58218501; 19941513806

江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]

Additional notes

DefinitionChEBI: (R)-3-hydroxy-3-phenylpropionic acid is a 3-hydroxy-3-phenylpropionic acid. It is an enantiomer of a (S)-3-hydroxy-3-phenylpropionic acid.