3,4-Xylyloxyacetic acid
Basic information
- CAS
13335-73-4- Standard SMILES
Cc1ccc(OCC(=O)O)cc1C- InChIKey
GIEQJKZWTIFEJM-UHFFFAOYSA-N- Molecular formula
- C10H12O3
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.07864424
Names & identifiers
- Preferred name
- 3,4-Xylyloxyacetic acid
- IUPAC
- 2-(3,4-dimethylphenoxy)acetic acid
- English name
- 3,4-Dimethylphenoxyacetic acid
- Molecular formula
- C10H12O3
- Molecular weight
- 180.2
Names & synonyms
3,4-Xylyloxyacetic acidEINECS 236-386-4AI3-16549DTXSID10158086Acetic acid, (3,4-dimethylphenoxy)-NSC 408600RefChem:486444DTXCID6080577236-386-43,4-Dimethylphenoxyacetic acid13335-73-42-(3,4-dimethylphenoxy)acetic acid
Show more names
AKOS BC-2698AKOS BBB/236AKOS BBS-00006524OTAVA-BB BB72105400302-(3,4-dimethylphenoxy)acetate3,4-Dimethylphenoxyaceticacid97%2-(3,4-dimethylphenoxy)aceticaci3,4-Dimethylphenoxyacetic acid 97%
(3,4-dimethylphenoxy)acetic acidAcetic acid, 2-(3,4-dimethylphenoxy)-MFCD00017595NSC408600SCHEMBL585812CHEMBL366749SCHEMBL30025591(3,4-dimethyl-phenoxy)acetic acid
Database identifiers
- CAS
13335-73-4- PubChem CID
- 83355
- DTXSID
DTXSID10158086- ChEMBL
CHEMBL366749- EC Number
- 236-386-4
- Nikkaji
- J213.855G
Properties
Computed structural properties
- XLogP
- 2.1
- 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
- 179
Physicochemical properties
- Melting point
- 164 · 164-166°C
- BRN
- 2558866 · 2558866
- CAS DataBase Reference
- 13335 · 13335-73-4(CAS DataBase Reference)
- 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
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 26 · 26-37
- HazardClass
- IRRITANT
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 (42.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 7 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 (42.9%)
Safety data
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-37
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses2-(3,4-Dimethylphenoxy)acetic Acid is used in preparation of Bicycloalkanecarboxamides and related compounds as modulators of the integrated stress pathway. Also, used in preparation of Carboxamides as modulators of the integrated stress pathway.
Upstream & downstream products
Downstream products
Related reactions
4 records
Compound notes
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