CAS 30379-58-9 Benzyl 2-hydroxyacetate (HCID 561337)

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Basic information

CAS: 30379-58-9
Standard SMILES: O=C(CO)OCc1ccccc1
InChIKey: VPYJBEIOKFRWQZ-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: Benzyl 2-hydroxyacetate
IUPAC: benzyl 2-hydroxyacetate
English name: Benzyl glycolate
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

benzyl 2-hydroxyacetateRefChem:566602869-298-5Benzyl glycolate30379-58-9Benzyl hydroxyacetateBENZYLGLYCOLATEMFCD00191776Acetic acid, 2-hydroxy-, phenylmethyl esterAcetic acid, hydroxy-, phenylmethyl esterHydroxyacetic acid benzyl esterBenzyl (1)-glycolate

Show more names

Benzyl glycolate 97%Phenylmethyl glycolateEthanol,6-(propylamino)-BENZYL 2-HYDROXYACETATE 98%Phenylmethyl 2-hydroxyacetate

benzyl alpha-hydroxyacetateSCHEMBL217571DTXSID60340075SY115712Glycolic acid benzyl esterBCP10145Glycolic Acid Benzyl Ester (8CI); Benzyl 2-Hydroxyacetate; Benzyl glycolate; Hydroxyacetic Acid Benzyl Ester; Hydroxy Acetic Acid Phenylmethyl Ester;HO-CH2COOBn

Database identifiers

CAS: 30379-58-9、80409-16-1
PubChem CID: 561337
DTXSID: DTXSID60340075
EC Number: 869-298-5
Nikkaji: J586.132B

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 139

Experimental & physicochemical properties

LogP1.12

Physicochemical properties

Boiling point: 136 °C/14 · 136 °C/14 mmHg (lit.)
Density: 1.171 g/mL · 1.171 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.527(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Oil
pka: 12.96 · 12.96±0.10(Predicted)
color: Colourless
InChI: InChI=1S/C9H10O3/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKey: VPYJBEIOKFRWQZ-UHFFFAOYSA-N
SMILES: C(OCC1=CC=CC=C1)(=O)CO
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+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

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 2918199890
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 3 items

UsesBenzyl Glycolate was utilized as a potential moiety for the preparation of phosphonate dipeptides as potential inhibitors of VanX.

UsesBenzyl glycolate may be used for the synthesis of the methyl [2-(2′-benzyloxy-2′-oxoethyl)-5-acetamido-4,7,8,9- tetra-O-acetyl-3,5-dideoxy-α- and -β-D-glycero-D-galacto-2-nonulopyranosid]onate. It may be used for the preparation of monosaccharide building blocks. It may also be used for the synthesis of the following new polymeric phosphazenes having pendent esters of glycolic or lactic acid as side units:poly[bis(ethyl glycolato)phosphazene]poly[bis(ethyl lactato)phosphazene]poly[bis(benzyl glycolato)phosphazene]poly[bis(benzyl lactato)phosphazene]

General DescriptionBenzyl glycolate is a benzyl ester of glycolic acid.