Basic information
- CAS
5395-89-1- Standard SMILES
CS(=O)(=O)c1ccccc1C=O- InChIKey
HFOCAQPWSXBFFN-UHFFFAOYSA-N- Molecular formula
- C8H8O3S
- Average molar mass
- 184.21 g/mol
- Monoisotopic mass
- 184.01941512
Names & identifiers
- Preferred name
- 2-Methylsulfonylbenzaldehyde
- IUPAC
- 2-methylsulfonylbenzaldehyde
- English name
- 2-methylsulfonylbenzaldehyde
- Molecular formula
- C8H8O3S
- Molecular weight
- 184.21
Names & synonyms
2-methylsulfonylbenzaldehydeRefChem:476278849-163-72-(Methylsulfonyl)benzaldehyde5395-89-1MFCD11052332NSC3012methanesulfonyl benzaldehyde2-(methylsulphonyl)benzaldehydeNSC-3012AKOS006308932AS-31520
Show more names
2-mesylbenzaldehydeBenzaldehyde,2-(Methylsulfonyl)-2-(Methylsulfonyl)-Benzaldehyde 97%
PD195054SY0033562-MethanesulfonylbenzaldehydeBenzaldehyde, 2-(methylsulfonyl)-diiodomethyl-p-tolylsulfoneAMY9177methylsulfonylbenzaldehydeSCHEMBL536000
Database identifiers
- CAS
5395-89-1- PubChem CID
- 220377
- DTXSID
DTXSID60277594- EC Number
- 849-163-7
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 59.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 250
Physicochemical properties
- Melting point
- 98 · 98-99 °C(Solv: water (7732-18-5))
- Boiling point
- 385.7 · 385.7±34.0 °C(Predicted)
- Density
- 1.289 · 1.289±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- form
- solid
- Appearance
- White to off-white Solid
- InChI
- 1S/C8H8O3S/c1-12(10,11)8-5-3-2-4-7(8)6-9/h2-6H,1H3
- InChIKey
- HFOCAQPWSXBFFN-UHFFFAOYSA-N
- SMILES
- CS(=O)(C1=CC=CC=C1C=O)=O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- WGK Germany
- 3 · WGK 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
Warning
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
Safety data
- wgk
- WGK 3
- hs_code
- 2913000090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers61 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
陕西格列弗生物科技研究有限责任公司13892423764 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
4 records
Compound notes
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