CAS 36801-01-1 4-Thiobenzonitrile (HCID 585058)

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Basic information

CAS: 36801-01-1
Standard SMILES: N#Cc1ccc(S)cc1
InChIKey: MVPUXVBBHWUOFS-UHFFFAOYSA-N
Molecular formula: C7H5NS
Average molar mass: 135.19 g/mol
Monoisotopic mass: 135.01427034

Names & identifiers

Preferred name: 4-Thiobenzonitrile
IUPAC: 4-sulfanylbenzonitrile
English name: 4-CYANOTHIOPHENOL
Molecular formula: C7H5NS
Molecular weight: 135.19

Names & synonyms

4-ThiobenzonitrileRefChem:527013813-133-14-mercaptobenzonitrile36801-01-14-Sulfanylbenzonitrile4-CyanothiophenolMFCD002723544-cyanobenzenethiolBenzonitrile, 4-mercapto-p-cyanothiophenol4-mercapto-benzonitrile

Show more names

JACS-36801-01-1p-Cyanobenzenethiolp-MercaptobenzonitrileBenzonitrile,4-mercapto-Benzonitrile, 4-mercapto- (9CI)

4-Sulfanylbenzonitrile #SCHEMBL487363SCHEMBL513615DTXSID60342852CS-D0524AKOS000218115FM00411SY128210

Database identifiers

CAS: 36801-01-1
PubChem CID: 585058
DTXSID: DTXSID60342852
EC Number: 813-133-1
Nikkaji: J786.492B

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 24.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 127

Physicochemical properties

Melting point: 51 · 51-52℃
Boiling point: 264 ℃ · 264℃
Density: 1.18 · 1.18
Flash point: 114 ℃ · 114℃
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: DMSO (Sparingly), Ethyl Acetate (Slightly)
form: Solid
pka: 5.05 · 5.05±0.10(Predicted)
color: White to Off-White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H302
Precautionary statements: 261 · P261-P280-P312
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 2 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 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (50%)；STOT SE 3 (100%)

Safety data

hs_code: 2930909899
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335-H302
Precautionary statements: P261-P280-P312

Chemistry & industry

Applications

Uses4-Mercaptobenzonitrile is a building block used as a reactant in the synthesis and in vitro anti-hepatitis B virus activities of some ethyl 6-bromo-5-hydroxy-1H-indole-3-carboxylates.