CAS 6625-78-1 2-(Benzyloxy)propanoic acid (HCID 245987)

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Basic information

CAS: 6625-78-1
Standard SMILES: CC(OCc1ccccc1)C(=O)O
InChIKey: XWAVPOFYNPXXEL-UHFFFAOYSA-N
Molecular formula: C10H12O3
Average molar mass: 180.2 g/mol
Monoisotopic mass: 180.07864424

Names & identifiers

Preferred name: 2-(Benzyloxy)propanoic acid
IUPAC: 2-phenylmethoxypropanoic acid
English name: 2-(benzyloxy)propanoic acid
Molecular formula: C10H12O3
Molecular weight: 180.2

Names & synonyms

2-(Benzyloxy)propanoic acidDTXSID50996020RefChem:459798DTXCID70835285843-811-26625-78-12-phenylmethoxypropanoic acidPropanoic acid, 2-(phenylmethoxy)-Propionic acid, 2-benzyloxy-2-benzyloxypropanoic acid2-Benzyloxypropionic acidMFCD02093932

Show more names

NSC58521(R)-(+)-2-(Benzyloxy)propionic acid2-benzyloxy-propionic acid2-(Benzyloxy)propanoicacidSCHEMBL1382812-(Benzyloxy)propanoic acid #SCHEMBL5499575SCHEMBL9098991

Database identifiers

CAS: 6625-78-1、7451-74-3
PubChem CID: 245987
DTXSID: DTXSID50996020
EC Number: 843-811-2
Nikkaji: J1.523.127K

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: 41 · 41-42.5 °C(Solv: ligroine (8032-32-4))
Boiling point: 125 · 125-128 °C(Press: 0.5 Torr)
Density: 1.15 · 1.150±0.06 g/cm3(Predicted)
pka: 3.57 · 3.57±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317-H315-H335-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H317-H315-H335-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501