3-(2,3-Dimethoxyphenyl)propanoic acid

HCID 314929

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Basic information

CAS: 10538-48-4
Standard SMILES: COc1cccc(CCC(=O)O)c1OC
InChIKey: QPHAUUNQQLRYCJ-UHFFFAOYSA-N
Molecular formula: C11H14O4
Average molar mass: 210.23 g/mol
Monoisotopic mass: 210.08920892

Names & identifiers

Preferred name: 3-(2,3-Dimethoxyphenyl)propanoic acid
IUPAC: 3-(2,3-dimethoxyphenyl)propanoic acid
English name: 3-(2,3-Dimethoxyphenyl)propanoic acid
Molecular formula: C11H14O4
Molecular weight: 210.23

Names & synonyms

3-(2,3-Dimethoxyphenyl)propanoic acidDTXSID70311019RefChem:489997DTXCID40262145691-930-110538-48-43-(2,3-Dimethoxyphenyl)propionic acidBenzenepropanoic acid, 2,3-dimethoxy-MFCD00029821Oprea1_274093MLS000058507HMS2389P13

Show more names

NSC 2357962,3-DIMETHOXYHYDROCINNAMIC ACID3-(2,3-dimethoxyphenyl)propanoate2,3-DiMethoxybenzenepropionic Acid2,3-DiMethoxybenzenepropanoic Acid2,3-DiMethoxy-β-phenylpropionic Acidβ-(2,3-DiMethoxyphenyl)propionic Acid

3-(2,3-Dimethoxyphenyl)propanoicacidAS-63161SMR000068030EN300-122452,3-Dimethoxy-benzenepropanoic acidBenzenepropanoic acid,2,3-dimethoxy-NSC2357963-(2,3-Dimethoxy-phenyl)-propionic acid

Database identifiers

CAS: 10538-48-4
PubChem CID: 314929
DTXSID: DTXSID70311019
ChEMBL: CHEMBL1589084
EC Number: 691-930-1
Nikkaji: J3.727.993E

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 64 · 64-68 °C (lit.)
Boiling point: 160 °C · 160°C 1mm
Density: 4 g/cm3 · 4 g/cm3
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, Ethyl Acetate
form: Solid
pka: 4.73 · 4.73±0.10(Predicted)
color: Off-White
InChI: 1S/C11H14O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKey: QPHAUUNQQLRYCJ-UHFFFAOYSA-N
SMILES: COc1cccc(CCC(O)=O)c1OC
CAS DataBase Reference: 10538 · 10538-48-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 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 CategoriesAcute Tox. 4 (20%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses3-(2,3-Dimethoxyphenyl)propionic acid is a phenylalkylcarboxylic acid used in the synthesis of the 5-HT2c receptor agonists as biologically active compounds.