(3,4-Dichlorophenoxy)acetic acid
Basic information
- CAS
588-22-7- Standard SMILES
O=C(O)COc1ccc(Cl)c(Cl)c1- InChIKey
SNYRXHULAWEECU-UHFFFAOYSA-N- Molecular formula
- C8H6Cl2O3
- Average molar mass
- 221.03 g/mol
- Monoisotopic mass
- 219.96939941
Overview
3,4-dichlorophenoxyacetic acid is a chlorophenoxyacetic acid that is phenoxyacetic acid in which the hydrogens at positions 3 and 4 of the phenyl group are replaced by chlorines. It has a role as a phenoxy herbicide.
Names & identifiers
- Preferred name
- (3,4-Dichlorophenoxy)acetic acid
- IUPAC
- 2-(3,4-dichlorophenoxy)acetic acid
- English name
- 3,4-D
- Molecular formula
- C8H6Cl2O3
- Molecular weight
- 221.04
Names & synonyms
2-(3,4-dichlorophenoxy)acetic acid3,4-Dichlorophenoxyacetic acid588-22-7(3,4-Dichlorophenoxy)acetic acid3,4-DAZT6YT42EV4NSC-39017NSC-525057CHEBI:393747DTXSID70207524RefChem:91037DTXCID20130015
Show more names
3,4-d (iso)3,4-D solutionLABOTEST-BB LT00233086Adrenaline Impurity 70(3,4-dichlorophenoxy)-aceticaci2-(3,4-dichlorophenoxy)ethanoic acid
209-612-43,4-DMFCD00004303NSC 39017Acetic acid, (3,4-dichlorophenoxy)-NSC 5250572-(3,4-dichlorophenoxy)aceticacidAcetic acid, 2-(3,4-dichlorophenoxy)-
Database identifiers
- CAS
588-22-7- PubChem CID
- 11495
- DTXSID
DTXSID70207524- ChEMBL
CHEMBL175414- ChEBI
CHEBI:393747- UNII
- ZT6YT42EV4
- EC Number
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 186
Experimental & physicochemical properties
LogP2.81
Physicochemical properties
- Melting point
- 138 · 138-140 °C(lit.)
- Boiling point
- 316.96 °C · 316.96°C (rough estimate)
- Density
- 1.4564 · 1.4564 (rough estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- Flash point
- 2 °C · 2 °C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Crystalline Powder
- pka
- 2.99 · 2.99±0.10(Predicted)
- color
- White
- Water Solubility
- 457.6 mg/L · 457.6mg/L(25 ºC)
- InChI
- 1S/C8H6Cl2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
- InChIKey
- SNYRXHULAWEECU-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (15.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (15.2%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- AG6830000
- ridadr
- 2811
- hs_code
- 2918999090
- risk_code
- 36/37/38-36-20/21/22-11
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn,F
- safety_code
- 26-37/39-36-16
- hazard_class
- 6.1(b)
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
Chemistry & industry
Applications
Uses3,4-Dichlorophenoxyacetic acid was used in the synthesis of layered organic-inorganic nanohybrid material, zinc-aluminum-3,4-dicholorophenoxyacetate.
General Description3,4-Dichlorophenoxyacetic acid is a phenoxyacetic herbicide.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: A chlorophenoxyacetic acid that is phenoxyacetic acid in which the hydrogens at positions 3 and 4 of the phenyl group are replaced by chlorines.
Related reactions
10 records
Compound notes
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