Basic information
- CAS
42772-85-0- Standard SMILES
Cc1ccc(S(=O)(=O)OCCO)cc1- InChIKey
DZVSAHOHDQUFMZ-UHFFFAOYSA-N- Molecular formula
- C9H12O4S
- Average molar mass
- 216.26 g/mol
- Monoisotopic mass
- 216.04563003
Names & identifiers
- Preferred name
- 2-((4-Methylbenzenesulfonyl)oxy)ethan-1-ol
- IUPAC
- 2-hydroxyethyl 4-methylbenzenesulfonate
- English name
- 2-(4-Methylphenyl)sulfonyloxyethanol
- Molecular formula
- C9H12O4S
- Molecular weight
- 216.25
Names & synonyms
2-[(4-Methylbenzenesulfonyl)oxy]ethan-1-ol2-((4-Methylbenzenesulfonyl)oxy)ethan-1-olRefChem:449284867-116-92-hydroxyethyl 4-methylbenzenesulfonate42772-85-02-hydroxyethyl tosylate2-(4-Methylphenyl)sulfonyloxyethanolethylene glycol monotosylateMFCD279507011,2-Ethanediol, 1-(4-methylbenzenesulfonate)Doxofylline Impurity 12
Show more names
HO-PEG1-OTSOH-PEG1-TosOH-PEG1-OTsTos-PEG1-alcoholTheophylline Impurity 1Theophylline Impurity 9
NSC-67174429V5NT5CC2-(4-Toluenesulfonyloxy)ethanol2-hydroxyethyl p-toluenesulfonateEthylene glycol, p-toluenesulfonate2-Hydroxyethyl-4-methyl benzene sulphonate1,2-Ethanediol, mono(4-methylbenzenesulfonate)Doxofylline Impurity 26
Database identifiers
- CAS
42772-85-0- PubChem CID
- 249155
- DTXSID
DTXSID20290168- UNII
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 72 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 246
Physicochemical properties
- Melting point
- 135 · 135-136 °C
- Boiling point
- 376.8 · 376.8±25.0 °C(Predicted)
- Density
- 1.278 g/cm3 · 1.278 g/cm3
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 13.76 · 13.76±0.10(Predicted)
- Appearance
- Colorless to light yellow Liquid
- InChI
- InChI=1S/C9H12O4S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5,10H,6-7H2,1H3
- InChIKey
- DZVSAHOHDQUFMZ-UHFFFAOYSA-N
- SMILES
- C(OS(C1=CC=C(C)C=C1)(=O)=O)CO
- FDA UNII
- 429 V5NT5CC · 429V5NT5CC
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
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 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers100 total
上海策嵘生物科技有限公司[email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海艾澜医药有限公司021-58099609-8008 13816260319 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
武汉布林科技有限公司3456065315 13260619011 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
上海硅兰医药科技有限公司17301772648; 17301772648 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
Related reactions
6 records
Compound notes
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