CAS 104-01-8 Methoxyphenylacetic acid (HCID 107202)

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Basic information

CAS: 104-01-8
Standard SMILES: COC(C(=O)O)c1ccccc1
InChIKey: DIWVBIXQCNRCFE-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Overview

DL-alpha-Methoxyphenylacetic acid is a benzyl ether.

Names & identifiers

Preferred name: Methoxyphenylacetic acid
IUPAC: 2-methoxy-2-phenylacetic acid
English name: DL-alpha-Methoxyphenylacetic acid
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

2-methoxy-2-phenylacetic acid7021-09-2Methoxyphenylacetic acidBenzeneacetic acid, .alpha.-methoxy-DTXSID9020829Benzeneacetic acid, alpha-methoxy-NSC-5665DTXCID90829EINECS 247-492-5(S)-(-)-alpha-Methoxyphenylacetic acid(RS)-2-METHOXY-2-PHENYLACETIC ACIDRefChem:811825

Show more names

DL-α-Methoxyphenylacetic Acid￥1,870,653.00DL-O-METHYLMANDELIC ACIDDL-METHOXYPHENYLACETIC ACIDDL-A-METHOXYPHENYLACETIC ACID()-(methoxy)phenylacetic acidBenzeneaceticacid, a-methoxy-

METHOXYPHENYLACETIC ACID, (+-)-Methoxy(phenyl)acetic acidDL-alpha-METHOXYPHENYLACETIC ACIDMOPA1701-77-5alpha-Methoxyphenylacetic acidAcetic acid, methoxyphenyl-O-Methyl-DL-mandelic acid

Database identifiers

CAS: 104-01-8、1701-77-5、26164-26-1、3966-32-3、7021-09-2
PubChem CID

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: 69 · 69-71 °C(lit.)
Boiling point: 165 °C18 · 165 °C18 mm Hg(lit.)
Density: 1.1708 · 1.1708 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Ethanol,Chloroform,Acetone,Methanol,Ether
pka: 3.1 · 3.10±0.10(Predicted)
form: crystalline
color: white
BRN: 2209197 · 2209197
InChI: InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)
InChIKey: DIWVBIXQCNRCFE-UHFFFAOYSA-N
SMILES: C1(C=CC=CC=1)C(OC)C(=O)O
CAS DataBase Reference: 7021 · 7021-09-2(CAS DataBase Reference)
FDA UNII: 0 P17A95 · MAT0P17A95

Safety & regulation

GHS classification

GHS Classification · 6 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)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 2.3% (1 of 43) of reports.

Warning

Hazard information

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)

Skin Irrit. 2 (97.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29189900
risk_code: 36/37/38
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H318
Hazard Classifications: Eye Dam. 1
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzeneacetic acid, .alpha.-methoxy-: ACTIVE

Applications · 3 items

Usesα-Methoxyphenylacetic acid has been used in the enantioresolution of two diastereomeric esters by HPLC.

UsesDL-alpha-Methoxyphenylacetic acid has been used in the enantioresolution of two diastereomeric esters by HPLC.

General DescriptionEnantiomers of α-methoxyphenylacetic acid has been resolved as amide derivatives on chiral statinary phases by HPLC. α-Methoxyphenylacetic acid is also known as Trost′s chiral acid.