Acetylsalicylsalicylic acid
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Basic information
- CAS
530-75-6- Standard SMILES
CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O- InChIKey
DDSFKIFGAPZBSR-UHFFFAOYSA-N- Molecular formula
- C16H12O6
- Average molar mass
- 300.26 g/mol
- Monoisotopic mass
- 300.0633881
Overview
2-[(2-acetyloxyphenyl)-oxomethoxy]benzoic acid is a carbonyl compound.
Names & identifiers
- Preferred name
- Acetylsalicylsalicylic acid
- IUPAC
- 2-(2-acetyloxybenzoyl)oxybenzoic acid
- English name
- Acetylsalicylsalicylic acid
- Molecular formula
- C16H12O6
- Molecular weight
- 300.26
Names & synonyms
530-75-6ACETYLSALICYLSALICYLIC ACIDVBE72MCP5LBenzoic acid, 2-(acetyloxy)-, 2-carboxyphenyl esterRefChem:552512Aspirin with Apple Flavoring208-493-62-((2-Acetoxybenzoyl)oxy)benzoic acidDIPLOSALSALATE2-(2-acetyloxybenzoyl)oxybenzoic acidPrestwick_544MFCD00143537
Show more names
2-[[2-(Acetyloxy)benzoyl]oxy]benzoic acid2-(AceAcesalumDiplosalacetatDiplosal AcetateAspirin IMpurity DAspirin Impurity 4Aspirin EP IMpurity DCarbasalate EP Impurity B
2-[2-(acetyloxy)benzoyloxy]benzoic acid2-Carboxyphenyl o-acetylsalicylate2-Carboxyphenyl 2-(acetyloxy)benzoateBSPBio_000056BSPBio_002250KBio2_002188HMS2231N10HMS3712C18
Database identifiers
- CAS
530-75-6- PubChem CID
- 10745
- DTXSID
DTXSID5074977- ChEMBL
CHEMBL350343- ChEBI
CHEBI:94629- UNII
- VBE72MCP5L
- EC Number
- 208-493-6
- Nikkaji
- J6.705I
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 432
Experimental & physicochemical properties
Collision Cross Section
159.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
167.59 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 153 · 153-160 °C
- Boiling point
- 361.5 °C · 361.5°C (rough estimate)
- Density
- 1.346 · 1.346
- refractive index
- 1.46 · 1.4600 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Sparingly), DMSO (Sparingly), Methanol (Slightly)
- pka
- 2.94 · 2.94±0.36(Predicted)
- form
- Solid
- color
- White to Off-White
- Water Solubility
- 20 mg/L · 20mg/L(21 ºC)
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
H315 (98.1%): 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 54 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzoic acid, 2-(acetyloxy)-, 2-carboxyphenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (98.1%)
Safety data
- wgk
- WGK 3
- hs_code
- 29182900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesAntiinflammatory;Cyclooxygenase inhibitor
Usesanalgesic, antipyretic
UsesAcetylsalicylic Acid Impurity C
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 2-[(2-acetyloxyphenyl)-oxomethoxy]benzoic acid is a carbonyl compound.
Related reactions
2 records
Compound notes
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