2,5-Dichlorophenoxyacetic acid
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Basic information
- CAS
582-54-7- Standard SMILES
O=C(O)COc1cc(Cl)ccc1Cl- InChIKey
YVPLLFUCNGVUAY-UHFFFAOYSA-N- Molecular formula
- C8H6Cl2O3
- Average molar mass
- 221.03 g/mol
- Monoisotopic mass
- 219.9693994
Names & identifiers
- Preferred name
- 2,5-Dichlorophenoxyacetic acid
- IUPAC
- 2-(2,5-dichlorophenoxy)acetic acid
- English name
- 2,5-dichlorophenoxyacetic acid
- Molecular formula
- C8H6Cl2O3
- Molecular weight
- 221.04
Names & synonyms
582-54-72-(2,5-dichlorophenoxy)acetic acid2,5-Dichlorophenoxyacetic acidEINECS 209-487-6NSC 190556DTXSID40206943RefChem:444341DTXCID70129434Acetic acid, (2,5-dichlorophenoxy)-(8CI)Acetic acid, (2,5-dichlorophenoxy)-(8CI)(9CI)209-487-6(2,5-Dichlorophenoxy)acetic acid
Show more names
ST5076885NSC1905562-(2,5-dichlorophenoxy)ethanoic acidAcetic acid, 2-(2,5-dichlorophenoxy)-(2,5-Dichlorophenoxy)acetic acid AldrichCPRAcetic acid, (2,5-dichlorophenoxy)- (8CI)(9CI)
MFCD02127529(2,5-Diclorophenoxy)acetic acidAcetic acid, (2,5-dichlorophenoxy)-2,5-dichlorophenoxyaceticacid2,5-DSCHEMBL64347Acetic acid,5-dichlorophenoxy)-2-(2,5-dichlorophenoxy)aceticacid
Database identifiers
- CAS
582-54-7- PubChem CID
- 68492
- DTXSID
DTXSID40206943- EC Number
- 209-487-6
- Nikkaji
- J79.673E
Properties
Computed structural propertiesFilling in
- 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
Physicochemical properties
- Melting point
- 142 · 142-143 °C
- Boiling point
- 316.96 °C · 316.96°C (rough estimate)
- Density
- 1.4564 · 1.4564 (rough estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- storage temp.
- Store at room temperature
- pka
- 2.96 · 2.96±0.10(Predicted)
- form
- solid
- Appearance
- White to off-white Solid
- Water Solubility
- 534.9 mg/L · 534.9mg/L(25 ºC)
- InChI
- 1S/C8H6Cl2O3/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
- InChIKey
- YVPLLFUCNGVUAY-UHFFFAOYSA-N
- SMILES
- Clc1c(cc(cc1)Cl)OCC(=O)O
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
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
Danger
H302 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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