Basic information
- Standard SMILES
CC(=O)Oc1ccccc1C(=O)Cl- InChIKey
DSGKWFGEUBCEIE-UHFFFAOYSA-N- Molecular formula
- C9H7ClO3
- Average molar mass
- 198.6 g/mol
- Monoisotopic mass
- 198.00837176
Names & identifiers
- Preferred name
- 2-Acetoxybenzoyl chloride
- IUPAC
- (2-carbonochloridoylphenyl) acetate
- English name
- O-ACETYLSALICYLOYL CHLORIDE
- Molecular formula
- C9H7ClO3
- Molecular weight
- 198.6
Names & synonyms
2-Acetoxybenzoyl chlorideBenzoyl chloride, 2-(acetyloxy)-EINECS 226-899-1NSC 97216DTXSID10203924RefChem:462798DTXCID40126415226-899-15538-51-2o-Acetylsalicyloyl chloride2-(Chlorocarbonyl)phenyl acetateAcetylsalicyloyl chloride
Show more names
SKL1282AKOS BBS-000039252-(Chlorocarbonyl)O-ACETYLSALICYLOYL Co-AcetylsalicychlorideO-Acetoxybenzoylchloride
(2-carbonochloridoylphenyl) acetate2-(Acetyloxy)benzoyl chlorideAcetylsalicoyl chlorideMFCD0000066367R3L2L9J7NSC-972162-(carbonochloridoyl)phenyl acetateAspirin chloride
Database identifiers
- CAS
5538-51-2- PubChem CID
- 79668
- DTXSID
DTXSID10203924- UNII
- 67R3L2L9J7
- EC Number
- 226-899-1
- Nikkaji
- J210.584E
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Melting point
- 45 · 45-49 °C (lit.)
- Boiling point
- 107 · 107-110 °C/0.1 mmHg (lit.)
- Density
- 1.3219 · 1.3219 (rough estimate)
- refractive index
- 20 · n20/D 1.536(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- powder to lump
- color
- White to Orange to Green
- Water Solubility
- Soluble in toluene. Reacts with water.
- Sensitive
- Moisture Sensitive
- BRN
- 880372 · 880372
- Stability
- Moisture Sensitive
- InChI
- 1S/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3
- InChIKey
- DSGKWFGEUBCEIE-UHFFFAOYSA-N
- SMILES
- CC(=O)Oc1ccccc1C(Cl)=O
- CAS DataBase Reference
- 5538 · 5538-51-2(CAS DataBase Reference)
- FDA UNII
- 67 R3L2L9J7 · 67R3L2L9J7
- NIST Chemistry Reference
- Acetylsalicyloyl chloride(5538-51-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C,Xi
- Risk Statements
- 22 · 22-34-37-29
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- F
- 3 · 3-10-21
- Hazard Note
- Irritant/Corrosive/Moisture Sensitive
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29163900 · 29163900
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Corr. 1B
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoyl chloride, 2-(acetyloxy)-
Acetylsalicyloyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- F
- 3-10-21
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29163900
- risk_code
- 22-34-37-29
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- hazard_note
- Irritant/Corrosive/Moisture Sensitive
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H314
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Applications
UsesO-Acetylsalicyloyl chloride was used in the synthesis of enantiomerically pure bidentate heteroorganic ligands built on simple achiral skeletons and containing an aziridine moiety. It was used in the general synthesis of acetoxybenzamides. It was used in the chemical synthesis of 2,2,6,6-tetramethyl-1-piperidinyloxy(TEMPO)-aspirin conjugate via condensation reaction with 4-hydroxy-TEMPO. It was used as reagent in acylation of cyclobutenediones.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Related reactions
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