(2R)-2-phenylmethoxypropanoic acid

HCID 7000104

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Basic information

CAS: 100836-85-9
Standard SMILES: C[C@@H](OCc1ccccc1)C(=O)O
InChIKey: XWAVPOFYNPXXEL-MRVPVSSYSA-N
Molecular formula: C10H12O3
Average molar mass: 180.2 g/mol
Monoisotopic mass: 180.07864424

Names & identifiers

Preferred name: (2R)-2-phenylmethoxypropanoic acid
IUPAC: (2R)-2-phenylmethoxypropanoic acid
English name: (R)-(+)-2-BENZYLOXYPROPIONIC ACID
Molecular formula: C10H12O3
Molecular weight: 180.2

Names & synonyms

(2R)-2-phenylmethoxypropanoic acidRefChem:397287628-833-0100836-85-9(R)-2-(benzyloxy)propanoic acid(R)-(+)-2-BENZYLOXYPROPIONIC ACID(2R)-2-(benzyloxy)propanoic acidPropanoic acid, 2-(phenylmethoxy)-, (2R)-MFCD06799065(R)-2-(benzyloxy)propanoicacidO-Benzyl-D-lactic acid(2R)-2-(benzyloxy)propionic acid

Show more names

(R)-(+)-O-Benzyllactic acid(R)-2-(Benzyloxy)propanoic acid ee(R)-(+)-2-(Benzyloxy)propionic acid[>=97.0% (HPLC)]

(r)-benzyloxypropionic acidSCHEMBL138280SCHEMBL3364446(2R)-2-benzyloxypropanoic acid(R)-2-benzyloxy-propionic acidDTXSID00426463XWAVPOFYNPXXEL-MRVPVSSYSA-NAEA83685

Database identifiers

CAS: 100836-85-9
PubChem CID: 7000104
DTXSID: DTXSID00426463
EC Number: 628-833-0
Nikkaji: J1.485.091K

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 52 · 52-55 °C
Boiling point: 328.2 · 328.2±17.0 °C(Predicted)
Density: 1.15 · 1.150
storage temp.: Sealed in dry,Room Temperature
pka: 3.57 · 3.57±0.10(Predicted)
Appearance: 43 °C · Off-white to yellow 43°C Liquid
Water Solubility: Insoluble in water.
BRN: 4675524 · 4675524
InChI: InChI=1S/C10H12O3/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m1/s1
InChIKey: XWAVPOFYNPXXEL-MRVPVSSYSA-N
SMILES: C(O)(=O)[C@H](OCC1=CC=CC=C1)C
CAS DataBase Reference: 100836 · 100836-85-9
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H317-H319-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338-P280a-P304+P340-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-43
Safety Statements: 26 · 26-36/37
WGK Germany: 3 · 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (90.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Skin Sens. 1 (90.9%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

wgk: 3
risk_code: 36/37/38-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37
Hazard statements: H315-H317-H319-H335
Precautionary statements: P261-P280-P305+P351+P338-P280a-P304+P340-P405-P501a