3-(4-Chlorophenoxy)propionic acid

HCID 76780

Notes Reactions

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Basic information

CAS: 3284-79-5
Standard SMILES: O=C(O)CCOc1ccc(Cl)cc1
InChIKey: OWHJDUCBLVMRBJ-UHFFFAOYSA-N
Molecular formula: C9H9ClO3
Average molar mass: 200.62 g/mol
Monoisotopic mass: 200.02402183

Names & identifiers

Preferred name: 3-(4-Chlorophenoxy)propionic acid
IUPAC: 3-(4-chlorophenoxy)propanoic acid
English name: 3-(p-Chlorophenoxy)propionic acid
Molecular formula: C9H9ClO3
Molecular weight: 200.62

Names & synonyms

3-(4-Chlorophenoxy)propionic acidEINECS 221-932-6DTXSID30186508NSC 48113RefChem:492838DTXCID00108999221-932-63-(4-Chlorophenoxy)propanoic acid3284-79-53-(p-Chlorophenoxy)propionic acidMFCD000435043-(4-Chlorophenoxy)-propanoic acid

Show more names

BUTTPARK 21\07-86AKOS BBS-00006236TIMTEC-BB SBB008249RARECHEM AL BO 14543-(4-chlorophenoxy)propanoate3-(4-CHLORO-PHENOXY)-PROPIONIC ACID3-(4-chlorophenoxy)propionic acid97%

Propanoic acid, 3-(4-chlorophenoxy)-NSC-48113NSC48113Maybridge3_0056098HMN86HH6GOprea1_027195Oprea1_697861SCHEMBL355627

Database identifiers

CAS: 3284-79-5
PubChem CID: 76780
DTXSID: DTXSID30186508
UNII: 8HMN86HH6G
EC Number: 221-932-6
Nikkaji: J262.385D

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 164

Physicochemical properties

Melting point: 136 · 136-140 °C (lit.)
Boiling point: 308.3 · 308.3±17.0 °C(Predicted)
Density: 1.311 · 1.311±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 4.16 · 4.16±0.10(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C9H9ClO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey: OWHJDUCBLVMRBJ-UHFFFAOYSA-N
SMILES: OC(=O)CCOc1ccc(Cl)cc1
CAS DataBase Reference: 3284 · 3284-79-5(CAS DataBase Reference)
FDA UNII: 8 HMN86HH6G · 8HMN86HH6G
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-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2918999090 · 2918999090
Storage Class: 11 · 11 - Combustible Solids

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, type N95 (US)
wgk: 3
hs_code: 2918999090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501