Basic information
- CAS
207990-68-9- Standard SMILES
[13CH3]S(=O)c1ccccc1- InChIKey
JXTGICXCHWMCPM-OUBTZVSYSA-N- Molecular formula
- C7H8OS
- Average molar mass
- 141.2 g/mol
- Monoisotopic mass
- 141.03294088
Names & identifiers
- Preferred name
- Methyl-13C phenyl sulfoxide
- IUPAC
- (113C)methylsulfinylbenzene
- English name
- Methyl-13C phenyl sulfoxide
- Molecular formula
- C7H8OS
- Molecular weight
- 141.2
Names & synonyms
Methyl-13C phenyl sulfoxide207990-68-9SCHEMBL1332436Benzene, (methyl-13C-sulfinyl)-
Database identifiers
- CAS
207990-68-9- PubChem CID
- 10285804
- EC Number
- 694-015-5
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 36.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 105
Physicochemical properties
- Melting point
- 26 · 26-29°C (lit.)
- Boiling point
- 139 · 139-140°C/14mmHg (lit.)
- Density
- 1.2 · 1.200±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- SMILES
- [13CH3]S(=O)c1ccccc1
- UNSPSC Code
- 12352005 · 12352005
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318-H335-H315
- Precautionary statements
- 280 · P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3
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
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 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
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H318-H335-H315
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses- High-resolution NMR spectroscopy- Metabolomic profiling and pathway analysis- Stable Isotope probing in Environmental microbiology- Quality control reference standards
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…