CAS 701-57-5 4-Nitrophenyl methyl sulfide (HCID 96109)

Names & identifiers

Preferred name: 4-Nitrophenyl methyl sulfide
IUPAC: 1-methylsulfanyl-4-nitrobenzene
English name: 4-NITROTHIOANISOLE
Molecular formula: C7H7NO2S
Molecular weight: 169.2

Names & synonyms

4-nitrophenyl methyl sulfideRefChem:5624004-Nitrothioanisole701-57-51-(Methylthio)-4-nitrobenzene1-(Methylsulfanyl)-4-nitrobenzene1-methylsulfanyl-4-nitrobenzeneBenzene, 1-(methylthio)-4-nitro-methyl(4-nitrophenyl)sulfane1-methylsulfanyl-4-nitro-benzeneMFCD00010868NSC-525300

Show more names

p-Nitrothioanisole4-Nitrothioanisole>4-Nitrothioanisole 98%Pirtobrutinib Impurity 84-(METHYLTHIO)NITROBENZENEP-(METHYLTHIO)NITROBENZENEMETHYL-4-NITROPHENYL SULFIDEMethyl 4-nitrophenylsulphide

UNII-P24FB793DHMethyl 4-nitrophenyl sulphideP24FB793DH1-methylsulphanyl-4-nitro-benzeneNSC-53158NSC5253001-(Methylsulfanyl)-4-nitrobenzene #Methyl 4-nitrophenyl sulfide

Database identifiers

CAS: 701-57-5
PubChem CID: 96109
DTXSID: DTXSID10220378
ChEMBL: CHEMBL459036
UNII: P24FB793DH
EC Number: 677-868-8
Nikkaji: J29.526D

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 71.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 138

Physicochemical properties

Melting point: 66 · 66-69 °C (lit.) 68-72 °C (lit.)
Boiling point: 140 °C · 140 °C / 2mmHg
Density: 1.2391 · 1.2391
refractive index: 1.6401 · 1.6401 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Toluene
form: powder to crystal
color: Light yellow to Yellow to Orange
Sensitive: Stench
BRN: 1817928 · 1817928
InChI: InChI=1S/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey: NEZGPRYOJVPJKL-UHFFFAOYSA-N
SMILES: C1(SC)=CC=C([N+]([O-])=O)C=C1
CAS DataBase Reference: 701 · 701-57-5(CAS DataBase Reference)
FDA UNII: 24 FB793DH · P24FB793DH
NIST Chemistry Reference: 4 · Methyl 4-nitrophenyl sulphide(701-57-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301-H311-H332
Precautionary statements: 261 · P261-P280h-P301+P310a-P304+P340-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22
Safety Statements: 22 · 22-36/37/39-36/37
WGK Germany: 3 · 3
Hazard Note: Harmful/Stench
HazardClass: IRRITANT, STENCH
HS Code: 29309090 · 29309090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 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. 4 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29309090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS06
hazard_code: Xi
hazard_note: Harmful/Stench
safety_code: 22-36/37/39-36/37
hazard_class: IRRITANT, STENCH
Storage Class: 11 - Combustible Solids
Hazard statements: H301-H311-H332
Precautionary statements: P261-P280h-P301+P310a-P304+P340-P405-P501a

Chemistry & industry

Applications

Uses4-Nitrothioanisole may be used to synthesize 4-nitrothioanisole sulfoxide and methyl 4-nitrophenyl sulfoxide.

General Description4-Nitrothioanisole in acetone-d6 solution exhibits twofold barrier to rotation about the Csp2-S bond as 16.1±1.5kJ/mol. 4-Nitrothioanisole undergoes hydrogenation in the presence of sulfided Pd/C catalysts.