Basic information
- CAS
621-51-2- Standard SMILES
CCOc1cccc(C(=O)O)c1- InChIKey
DTFQMPQJMDEWKJ-UHFFFAOYSA-N- Molecular formula
- C9H10O3
- Average molar mass
- 166.17 g/mol
- Monoisotopic mass
- 166.06299418
Overview
3-ethoxybenzoic acid is an ethoxybenzoic acid carrying an ethoxy substituent at position 3. It is functionally related to a benzoic acid. It is a conjugate acid of a 3-ethoxybenzoate.
Names & identifiers
- Preferred name
- 3-Ethoxybenzoic acid
- IUPAC
- 3-ethoxybenzoic acid
- English name
- 3-ETHOXYBENZOIC ACID
- Molecular formula
- C9H10O3
- Molecular weight
- 166.17
Names & synonyms
3-ETHOXYBENZOIC ACID621-51-2Benzoic acid, 3-ethoxy-m-Ethoxybenzoic acidBenzoic acid, m-ethoxy-JLG9W27PYLEINECS 210-690-7CHEBI:27990DTXSID80211152RefChem:93793DTXCID80133643210-690-7
Show more names
3-EthoxybenzoateCL033C02363AKOS BBS-00003740RARECHEM AL BO 0045
DTFQMPQJMDEWKJ-UHFFFAOYSA-NMFCD000165173-Ethoxy Benzoic Acid3-Ethoxybenzoicacid3-Ethoxy-Benzoic AcidM-Ethoxybenzoic Acid 3-Ethoxybenzoic Acid3-(ethyloxy)benzoic acidAKOS BBB/284
Database identifiers
- CAS
621-51-2- PubChem CID
- 12126
- DTXSID
DTXSID80211152- ChEMBL
CHEMBL277420- ChEBI
CHEBI:27990- UNII
- JLG9W27PYL
- EC Number
- 210-690-7
- Nikkaji
- J100.252J
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 156
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
Physicochemical properties
- Melting point
- 136 · 136-140 °C (lit.)
- Boiling point
- 254.38 °C · 254.38°C (rough estimate)
- Density
- 1.1708 · 1.1708 (rough estimate)
- refractive index
- 1.526 · 1.5260 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- 4.1 · 4.10±0.10(Predicted)
- form
- Solid
- color
- White to off-white
- BRN
- 509159 · 509159
- InChI
- InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
- InChIKey
- DTFQMPQJMDEWKJ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(OCC)=C1
- CAS DataBase Reference
Safety & regulation
GHS classification
GHS Classification
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)
Aggregated GHS information provided per 5 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2918999090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-Ethoxybenzoic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.
General Description3-Ethoxybenzoic acid is a xenobiotic compound.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
4 records
Compound notes
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