Basic information
- CAS
1041026-55-4- Standard SMILES
Cc1ccc(S(=O)(=O)N2CC(CO)(CBr)C2)cc1- InChIKey
KQQMWQUXNMGDNO-UHFFFAOYSA-N- Molecular formula
- C12H16BrNO3S
- Average molar mass
- 334.23 g/mol
- Monoisotopic mass
- 333.00342647
Names & identifiers
- Preferred name
- [3-(Bromomethyl)-1-tosylazetidin-3-yl]methanol
- IUPAC
- [3-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-3-yl]methanol
- English name
- (3-(BroMoMethyl)-1-(p-toluenesulfonyl)azetidin-3-yl)Methanol
- Molecular formula
- C12H16BrNO3S
- Molecular weight
- 334.23
Names & synonyms
(3-(Bromomethyl)-1-tosylazetidin-3-yl)methanol[3-(Bromomethyl)-1-tosylazetidin-3-yl]methanolRefChem:399630807-838-31041026-55-4(3-(Bromomethyl)-1-(p-toluenesulfonyl)azetidin-3-yl)methanolMFCD18782897[3-(bromomethyl)-1-(4-methylbenzenesulfonyl)azetidin-3-yl]methanol[3-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-3-yl]methanol(3-(Bromomethyl)-1-(p-toluenesulfonyl)-azetidin-3-yl)methanol3-(BROMOMETHYL)-1-[(4-METHYLPHENYL)SULFONYL]-3-AZETIDINEMETHANOL[3-(Bromomethyl)-1-(p-tolylsulfonyl)azetidin-3-yl]methanol
Show more names
-1-tosylazetidin-3-yl)1-Tosyl-3-(bromomethyl)-azetidin-3-ylmethanol[3-(bromomethyl)-1-(4-methylbenzenesulfonyl)azetidin-3-yl]me...3-Azetidinemethanol, 3-(bromomethyl)-1-[(4-methylphenyl)sulfonyl]-
{3-(Bromomethyl)-1-[(4-methylphenyl)sulphonyl]azetidin-3-yl}methanol[3-Bromomethyl-1-(4-methylphenylsulfonyl)azetidin-3-yl]methanolSCHEMBL896874DTXSID30718469KQQMWQUXNMGDNO-UHFFFAOYSA-N[3-bromomethyl-1-(toluene-4-sulfonyl)-azetidin-3-yl]-methanol(3-(BroMoMethyl)-1-(p-tol...AKOS015950470
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 379
Physicochemical properties
- Melting point
- 85 · 85-88 °C
- Boiling point
- 462.7 · 462.7±51.0 °C(Predicted)
- Density
- 1.541 · 1.541±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 14.82 · 14.82±0.10(Predicted)
- color
- White
- InChI
- InChI=1S/C12H16BrNO3S/c1-10-2-4-11(5-3-10)18(16,17)14-7-12(6-13,8-14)9-15/h2-5,15H,6-9H2,1H3
- InChIKey
- KQQMWQUXNMGDNO-UHFFFAOYSA-N
- SMILES
- N1(S(C2=CC=C(C)C=C2)(=O)=O)CC(CBr)(CO)C1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H319
- Precautionary statements
- 301 · P301+P310-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
Danger
H301+H311+H331 (33.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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. 3 (66.7%)
Safety data
- wgk
- WGK 3
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2933998090
- risk_code
- 36
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- safety_code
- 26
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H319
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2
- Precautionary statements
- P301+P310-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers50 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Suzhou Victorypharm Co.,Ltd.+86-13916956214 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
南通先行生物医药科技有限公司513-85982855 18921614129 · [email protected]
苏州维塔力生物医药有限公司512-68242903 13916956214 · [email protected]
南京药石科技股份有限公司025-86918202 4000255188 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
Related reactions
2 records
Compound notes
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