CAS 111770-91-3 2-Methyl-5-pyridinetrifluoromethanesulfonate (HCID 14547281)

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Basic information

CAS: 111770-91-3
Standard SMILES: Cc1ccc(OS(=O)(=O)C(F)(F)F)cn1
InChIKey: NSSSVJYQTZRVMH-UHFFFAOYSA-N
Molecular formula: C7H6F3NO3S
Average molar mass: 241.19 g/mol
Monoisotopic mass: 241.00204871

Names & identifiers

Preferred name: 2-Methyl-5-pyridinetrifluoromethanesulfonate
IUPAC: (6-methyl-3-pyridinyl) trifluoromethanesulfonate
English name: 2-METHYL-5-PYRIDINETRIFLUOROMETHANESULF&
Molecular formula: C7H6F3NO3S
Molecular weight: 241.19

Names & synonyms

2-Methyl-5-pyridinetrifluoromethanesulfonateRefChem:475744625-716-6111770-91-36-methylpyridin-3-yl trifluoromethanesulfonate(6-methylpyridin-3-yl) trifluoromethanesulfonate6-methyl-3-pyridyl trifluoromethanesulfonate6-Methyl-3-Pyridinyl TrifluoromethanesulfonateTrifluoromethanesulfonic acid 2-methylpyridin-5-yl esterSCHEMBL752015DTXSID90561514MFCD06798124

Show more names

6-Methyl-3-pyridyl trifluoromethanesulfonate, 96%Methanesulfonic acid, 1,1,1-trifluoro-, 6-methyl-3-pyridinyl ester

5-Trifluoromethanesulfonyloxy-2-picoline2-Methyl-5-pyridinetrifluoromethanesulf&AS-922956-methylpyridin-3-yl trifluoromethansulfonate6-methylpyridin-3-yltrifluoromethanesulfonateCS-0451192(6-methyl-3-pyridyl) trifluoromethanesulfonate(6-Methylpyridin-3-yl)trifluoromethanesulfonate

Database identifiers

CAS: 111770-91-3
PubChem CID: 14547281
DTXSID: DTXSID90561514

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 64.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 308

Physicochemical properties

Boiling point: 80 · 80-82 °C1.9 mm Hg(lit.)
Density: 1.412 g/mL · 1.412 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.442(lit.)
Flash point: 198 °F · 198 °F
Sensitive: Moisture Sensitive
InChI: InChI=1S/C7H6F3NO3S/c1-5-2-3-6(4-11-5)14-15(12,13)7(8,9)10/h2-4H,1H3
InChIKey: NSSSVJYQTZRVMH-UHFFFAOYSA-N
SMILES: C(F)(F)(F)S(OC1=CC=C(C)N=C1)(=O)=O
CAS DataBase Reference: 111770 · 111770-91-3
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 227 · H227-H301-H315-H319-H335
Precautionary statements: 261 · P261-P301+P310-P305+P351+P338-P210e-P280a-P405-P501a
Hazard Codes: T
Risk Statements: 25 · 25-36/37/38

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (90.7%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (90.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

wgk: 3
ridadr: UN 2811 6.1/PG 3
risk_code: 25-36/37/38
Signal word: Danger
Symbol(GHS): GHS06,GHS07
hazard_code: T
safety_code: 26-36/37-45
Hazard statements: H227-H301-H315-H319-H335
Precautionary statements: P261-P301+P310-P305+P351+P338-P210e-P280a-P405-P501a