Basic information
- CAS
33301-41-6- Standard SMILES
CS(=O)(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1- InChIKey
MSVZMUILYMLJCF-UHFFFAOYSA-N- Molecular formula
- C17H19NO3S
- Average molar mass
- 317.4 g/mol
- Monoisotopic mass
- 317.10856447
Names & identifiers
- Preferred name
- 1-(Diphenylmethyl)azetidin-3-yl methanesulfonate
- IUPAC
- (1-benzhydrylazetidin-3-yl) methanesulfonate
- English name
- 1-(Diphenylmethyl)-3-azetidinyl methanesulfonate
- Molecular formula
- C17H19NO3S
- Molecular weight
- 317.4
Names & synonyms
1-(diphenylmethyl)azetidin-3-yl methanesulfonateRefChem:427744608-857-833301-41-61-benzhydrylazetidin-3-yl methanesulfonate1-benzhydryl-3-methanesulfonatoazetidine1-benzhydryl-3-methanesulfonyloxy azetidine(1-benzhydrylazetidin-3-yl) methanesulfonate1-(Diphenylmethyl)-3-azetidinyl methanesulfonateMFCD001592161-Benzhydryl-3-azetidinyl Methanesulfonate1-(diphenylmethyl)-3-(methanesulfonyloxy)azetidine
Show more names
1-Diphenylmethyl-3-azetidinyl MethanethiosulfonateBUTTPARK 37\04-141-(Diphenylmethyl)-3-(mesyloxy)azetidine1-Benzhydryl-3-methanesulphonyloxyazetidine1-BENZHYDRYL-3-METHANESULFONATOAZETIDINE 98%1-Benzhydryl-3-azetidinylMethanesulfonate>
C17H19NO3S1-Diphenylmethyl-3-azetidinyl methanesulfonate1-benzhydryl-3-mesyloxyazetidinemethanesulfonic acid 1-benzhydryl-azetidin-3-yl esterSB506811-benzhydryl-3-methanesulfonyloxyazetidine1-Benzhydryl-3-(methanesulfonyloxy)azetidine1-benzhydryl-3-(methanesulphonyloxy)-azetidine
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 423
Physicochemical properties
- Melting point
- 111 · 111-112°C
- Boiling point
- 459.9 · 459.9±34.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Dichloromethane, Ether, Ethyl Acetate, Methanol
- form
- Solid
- pka
- 5.67 · 5.67±0.10(Predicted)
- color
- White
- InChI
- InChI=1S/C17H19NO3S/c1-22(19,20)21-16-12-18(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
- InChIKey
- MSVZMUILYMLJCF-UHFFFAOYSA-N
- SMILES
- N1(C(C2=CC=CC=C2)C2=CC=CC=C2)CC(OS(C)(=O)=O)C1
- CAS DataBase Reference
- 33301 · 33301-41-6(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (97.6%): 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 41 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: 25-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32829
Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)
Safety data
- hs_code
- 29339900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Inactive
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesA proline analog and proline formation inhibitor
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Related reactions
196 records
Compound notes
Loading…