4-Benzyloxy-3-methoxyphenylacetic Acid

HCID 297964CAS 29973-91-9

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cc(CC(=O)O)ccc1OCc1ccccc1
InChIKey: AYCIHUSEBJLTBF-UHFFFAOYSA-N
Molecular formula: C16H16O4
Average molar mass: 272.29 g/mol
Monoisotopic mass: 272.10485899

Names & identifiers

Preferred name: 4-Benzyloxy-3-methoxyphenylacetic Acid
IUPAC: 2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid
English name: 4-Benzyloxy-3-methoxyphenylacetic acid
Molecular formula: C16H16O4
Molecular weight: 272.3

Names & synonyms

4-Benzyloxy-3-methoxyphenylacetic acidDTXSID20305165RefChem:518526DTXCID30256295688-822-129973-91-92-(4-(benzyloxy)-3-methoxyphenyl)acetic acid2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid2-[4-(benzyloxy)-3-methoxyphenyl]acetic acid[4-(benzyloxy)-3-methoxyphenyl]acetic acidMFCD00185562(4-benzyloxy-3-methoxy-phenyl)-acetic acid

Show more names

NSC 169521RARECHEM AL BO 1518

3-Methoxy-4-benzyloxphenylacetic Acid; NSC 169521Benzeneacetic acid, 3-methoxy-4-(phenylmethoxy)-NSC169521Maybridge3_000484Oprea1_036792MLS000849836SCHEMBL1114985CHEMBL1715051

Database identifiers

CAS: 29973-91-9
PubChem CID: 297964
DTXSID: DTXSID20305165
ChEMBL: CHEMBL1715051
EC Number: 688-822-1
Nikkaji: J1.583.895G

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 20
Formal charge: 0
Complexity: 299

Experimental & physicochemical properties

LogP2.59

Physicochemical properties

Melting point: 100 · 100-102 °C (lit.)
Boiling point: 440.1 · 440.1±35.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
pka: 4.33 · 4.33±0.10(Predicted)
form: powder to crystal
color: White to Light yellow
InChI: 1S/C16H16O4/c1-19-15-9-13(10-16(17)18)7-8-14(15)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,17,18)
InChIKey: AYCIHUSEBJLTBF-UHFFFAOYSA-N
SMILES: COc1cc(CC(O)=O)ccc1OCc2ccccc2
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-41-37/38-22
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2918999090 · 2918999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2918999090
risk_code: 36/37/38-41-37/38-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi,Xn
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H318-H335
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses4-Benzyloxy-3-methoxyphenylacetic acid may be used as one of the reactant in the synthesis of 1,2-bis(4-benzyloxy-3-methoxyphenyl)-3-hydroxy-propionic acid.

General Description4-Benzyloxy-3-methoxyphenylacetic acid is an aromatic phenyl acetic acid. It has been synthesized by the benzylation of 4-hydroxy-3-methoxyphenylacetic acid.