4-Methylsulfonylbenzylamine

HCID 57421

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Basic information

CAS: 4393-16-2
Standard SMILES: CS(=O)(=O)c1ccc(CN)cc1
InChIKey: VMNXLLDFGVEBLE-UHFFFAOYSA-N
Molecular formula: C8H11NO2S
Average molar mass: 185.25 g/mol
Monoisotopic mass: 185.05104959

Names & identifiers

Preferred name: 4-Methylsulfonylbenzylamine
IUPAC: (4-methylsulfonylphenyl)methanamine
English name: 4-METHYLSULFONYLBENZYLAMINE HYDROCHLORIDE
Molecular formula: C8H11NO2S
Molecular weight: 185.24

Names & synonyms

4-(Methylsulfonyl)benzylamine4393-16-2(4-(METHYLSULFONYL)PHENYL)METHANAMINE4-Methylsulfonylbenzylamine4-(Methanesulfonyl)benzylamine4-MetylsulfonylbensylaminBENZENEMETHANAMINE, 4-(METHYLSULFONYL)-(4-(Methylsulfonyl)phenyl)methaneamineUNII-61O466WZW24-(METHYLSULFONYL)BENZENEMETHANAMINE61O466WZW24-Metylsulfonylbensylamin [MERCK]

Show more names

p-(Methylsulfonyl)benzylaminep-methanesulfonylbenzyl amine4-MethylsulfonylbenzylamineHCl4-(Methylsufonyl)benzylamine HCI4-(Methylsulfonyl)benzylamine >4-(Methanesulfonyl)benzemethanamine

4-Metylsulfonylbensylamin [WHO-DD]Benzenemethanamine, 4-(benzylamine, p-(methylsulfonyl)-4-Metylsulfonylbensylamin (MERCK)[4-(methylsulfonyl)phenyl]methanamineRefChem:99949P-(METHYLSULFONYL)BENZYLAMINE)-(4-methylsulfonylphenyl)methanamine(4-methanesulfonylphenyl)methanamine

Database identifiers

CAS: 4393-16-2
PubChem CID: 57421
DTXSID: DTXSID20963148
UNII: 61O466WZW2
EC Number: 674-182-0
Nikkaji: J3.001.104J

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 68.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 222

Physicochemical properties

Melting point: 269 · 269-277 °C
Boiling point: 370 ℃ · 370℃
Density: 1.225 · 1.225
Flash point: 178 ℃ · 178℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: Crystals or Crystalline Powder
color: Orange
λmax: 261 nm · 261nm(EtOH)(lit.)
CAS DataBase Reference: 4393 · 4393-16-2
FDA UNII: 61 O466WZW2 · 61O466WZW2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xn
Risk Statements: 22 · 22-36
Safety Statements: 24 · 24/25-26
HS Code: 29214900 · 29214900

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (80%)

Safety data

hs_code: 29214900
risk_code: 22-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 24/25-26
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313