CAS 1878-85-9 2-(2-Methoxyphenoxy)acetic acid (HCID 15882)

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Basic information

CAS: 1878-85-9
Standard SMILES: COc1ccccc1OCC(=O)O
InChIKey: IHONYPFTXGQWAX-UHFFFAOYSA-N
Molecular formula: C9H10O4
Average molar mass: 182.17 g/mol
Monoisotopic mass: 182.0579088

Overview

structure given in first source

Names & identifiers

Preferred name: 2-(2-Methoxyphenoxy)acetic acid
IUPAC: 2-(2-methoxyphenoxy)acetic acid
English name: 2-Methoxyphenoxyacetic acid
Molecular formula: C9H10O4
Molecular weight: 182.17

Names & synonyms

1878-85-92-(2-Methoxyphenoxy)acetic acid(2-METHOXYPHENOXY)ACETIC ACIDGuaiacoxyacetic acid7XVZ1X365ANSC-5165DTXSID5075153RefChem:396012DTXCID2035930217-526-32-Methoxyphenoxyacetic acid(o-Methoxyphenoxy)acetic acid

Show more names

AKOS BB/0046ASISCHEM P47317TIMTEC-BB SBB005726RARECHEM AL BO 0936(o-methoxyphenoxy)-aceticaciacideo-methoxyphenoxyacetique

Acetic acid, (2-methoxyphenoxy)-MFCD00014352Acetic acid, 2-(2-methoxyphenoxy)-o-methoxyphenoxyacetic acidNSC 5165EINECS 217-526-3UNII-7XVZ1X365AAcide o-methoxyphenoxyacetique

Database identifiers

CAS: 1878-85-9
PubChem CID: 15882
DTXSID: DTXSID5075153
ChEMBL: CHEMBL1564162
UNII: 7XVZ1X365A
EC Number: 217-526-3

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 169

Experimental & physicochemical properties

LogP0.98

Physicochemical properties

Melting point: 123 · 123-126 °C (lit.)
Boiling point: 303 · 303.0±17.0 °C(Predicted)
Density: 1.226 · 1.226±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 1 · pK1:3.231 (25°C)
color: White to Light yellow
BRN: 1874501 · 1874501
InChI: 1S/C9H10O4/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey: IHONYPFTXGQWAX-UHFFFAOYSA-N
SMILES: COc1ccccc1OCC(O)=O
LogP: 0.98 · 0.980
CAS DataBase Reference: 1878 · 1878-85-9(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (86.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: AI8930700
hs_code: 29189900
Toxicity: rat,LD50,intraperitoneal,386mg/kg (386mg/kg),Travaux de la Societe de Pharmacie de Montpellier. Vol. 34, Pg. 121, 1974.
risk_code: 36/37/38-36/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H302-H315-H319
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
Precautionary statements: P261-P280a-P304+P340-P405-P501a-P305+P351+P338