3-Amino-4-methoxyphenylsulphonyl fluoride

HCID 96952

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Basic information

CAS: 498-74-8
Standard SMILES: COc1ccc(S(=O)(=O)F)cc1N
InChIKey: SESLQGPHIQXYGF-UHFFFAOYSA-N
Molecular formula: C7H8FNO3S
Average molar mass: 205.21 g/mol
Monoisotopic mass: 205.02089234

Names & identifiers

Preferred name: 3-Amino-4-methoxyphenylsulphonyl fluoride
IUPAC: 3-amino-4-methoxybenzenesulfonyl fluoride
English name: 4-Methoxymetanilyl fluoride
Molecular formula: C7H8FNO3S
Molecular weight: 205.21

Names & synonyms

3-Amino-4-methoxyphenylsulphonyl fluorideEINECS 207-870-2DTXSID60198078NSC 95416RefChem:497295DTXCID90120569207-870-2498-74-84-Methoxymetanilyl fluoride3-amino-4-methoxybenzenesulfonyl fluoride3-amino-4-methoxybenzene-1-sulfonyl fluorideMFCD00007417

Show more names

TIMTEC-BB SBB0004433-Amino-4-methoxAV214284-Methoxymetanilylfluoride97%4-Methoxymetanilyl fluoride 97%Aminomethoxybenzenesulfonylfluoride3-Amino-4-methoxyBenzenesulphonylfluoride3-Amino-4-methoxybenzenesulfony Fluoride

XQ22RHN2MABenzenesulfonyl fluoride, 3-amino-4-methoxy-NSC-954163-Amino-4-methoxyphenylsulfonyl fluoride3-amino-4-methoxy-benzenesulfonyl fluoride3-amino-4-methoxybenzene-1-sulfonylfluoride(3-amino-4-methoxyphenyl)fluorosulfone3-Amino-4-methoxybenzenesulphonyl fluoride

Database identifiers

CAS: 498-74-8
PubChem CID: 96952
DTXSID: DTXSID60198078
UNII: XQ22RHN2MA
EC Number: 207-870-2
Nikkaji: J182.247K

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 261

Physicochemical properties

Melting point: 60 · 60-65 °C
Boiling point: 324.4 · 324.4±32.0 °C(Predicted)
Density: 1.3608 · 1.3608 (estimate)
storage temp.: 2 · 2-8°C, protect from light
pka: 2.09 · 2.09±0.10(Predicted)
form: Crystalline Solid
color: Beige to brown
Sensitive: Moisture Sensitive
Exposure limits: 2.5 mg/m3NIOSH: · ACGIH: TWA 2.5 mg/m3NIOSH: IDLH 250 mg/m3
CAS DataBase Reference: 498 · 498-74-8(CAS DataBase Reference)
FDA UNII: 22 RHN2MA · XQ22RHN2MA
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Hazard Codes: Xi,C
Risk Statements: 36 · 36/37/38-34
Safety Statements: 24 · 24/25-45-36/37/39-28-27-26
RIDADR: 3261 · 3261
Hazard Note: Irritant
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29214200 · 29214200

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

ridadr: 3261
hs_code: 29214200
risk_code: 36/37/38-34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi,C
hazard_note: Irritant
safety_code: 24/25-45-36/37/39-28-27-26
hazard_class: 8
packing_group: II
Hazard statements: H314-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses4-Methoxymetanilyl fluoride can be useful in the study of structure/activity relationships of sulfonyl fluorides as CNS-selective cholinesterase inhibitors and possible therapeutic agents in Alzheimer's disease.