Basic information
- CAS
168899-58-9- Standard SMILES
CC(=O)Oc1cccc(C(=O)O)c1C- InChIKey
LHVJUPHCLWIPLZ-UHFFFAOYSA-N- Molecular formula
- C10H10O4
- Average molar mass
- 194.18 g/mol
- Monoisotopic mass
- 194.0579088
Names & identifiers
- Preferred name
- 3-Acetoxy-2-methylbenzoic acid
- IUPAC
- 3-acetyloxy-2-methylbenzoic acid
- English name
- 3-Acetoxy-o-toluic acid
- Molecular formula
- C10H10O4
- Molecular weight
- 194.18
Names & synonyms
3-Acetoxy-2-methylbenzoic acid168899-58-9DTXSID30396569RefChem:496547DTXCID60347428427-640-7623-684-83-(ACETYLOXY)-2-METHYLBENZOIC ACID3-acetyloxy-2-methylbenzoic acidBenzoic acid, 3-(acetyloxy)-2-methyl-MFCD009571763-Acetoxy-2-Methyl-Benzoic Acid
Show more names
AMBAMethylacetoxybenzoicacid3-Acetoxy-2-methylbenzoic3-Acetoxy-2-methylbenzoicaci2-METHYL-3-ACETOXYBENZOIC ACID3-Acetoxy-2-methylbenzoic Acid >3-Acetoxy-2-Methylbenzoic acid, 98%+
AB07799CS-0128915D884503-Acetoxy-o-toluic Acid3-(Acetyloxy)-2-methyl-benzoic Acid;3-Acetoxy-2-methyl benzoic acid3-(Acetyloxy)-2-methyl-benzoic Acid3-Acetoxy-2-Meth
Database identifiers
- CAS
168899-58-9- PubChem CID
- 3798557
- DTXSID
DTXSID30396569- EC Number
- 427-640-7、623-684-8
- Nikkaji
- J1.639.541B
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Melting point
- 149 · 149-151 °C(lit.)
- Boiling point
- 337 · 337.0±30.0 °C(Predicted)
- Density
- 1.245 · 1.245±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Acetone, Methanol
- pka
- 3.69 · 3.69±0.10(Predicted)
- form
- Crystalline Powder or Powder
- color
- White to yellow to brown
- BRN
- 3271605 · 3271605
- CAS DataBase Reference
- 168899 · 168899-58-9(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 i-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338 · P280i-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- HS Code
- 29189900 · 29189900
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (90.9%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8379
Hazard Classes and CategoriesSkin Irrit. 2 (90.9%)
Safety data
- wgk
- 3
- hs_code
- 29189900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Inactive
- Precautionary statements
- P280i-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
Chemistry & industry
Applications
UsesAn intermediate in the preparation of small-sized HIV protease inhibitors
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Beckmann-Kenko GmbH+49 4241 9308 88 · [email protected]
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Related reactions
26 records
Compound notes
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