CAS 2688-96-2 2-Phenylthiophenol (HCID 2760413)

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Basic information

CAS: 2688-96-2
Standard SMILES: Sc1ccccc1-c1ccccc1
InChIKey: UECUPGFJVNJNQA-UHFFFAOYSA-N
Molecular formula: C12H10S
Average molar mass: 186.27 g/mol
Monoisotopic mass: 186.05032132

Names & identifiers

Preferred name: 2-Phenylthiophenol
IUPAC: 2-phenylbenzenethiol
English name: 2-Phenylthiophenol
Molecular formula: C12H10S
Molecular weight: 186.27

Names & synonyms

2-Phenylthiophenol2688-96-2DTXSID00375144RefChem:265417DTXCID20326173675-544-0[1,1'-Biphenyl]-2-thiol2-phenylbenzenethiol2-mercaptobiphenyl2-phenylbenzene-1-thiolMFCD03840407[1,1'-Biphenyl]thiol

Show more names

biphenyl-2-thiolbiphenyl thiol[11'-Biphenyl]-2-thiol1,1'-Biphenyl]-2-thiolSCHEMBL156188SCHEMBL164357SCHEMBL1261091SCHEMBL3821612

Database identifiers

CAS: 2688-96-2
PubChem CID: 2760413
DTXSID: DTXSID00375144
EC Number: 675-544-0
Nikkaji: J621.118F

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 108 · 108-110°C
Boiling point: 103 °C/0.1mm · 103°C/0.1mm
Density: 1.076 g/cm3 · 1.076 g/cm3(Temp: 25 °C)
storage temp.: Inert atmosphere,Room Temperature
pka: 6.5 · 6.50±0.43(Predicted)
Appearance: Light yellow to yellow Solid
NIST Chemistry Reference: 2 · 2-biphenylthiol(2688-96-2)
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H312-H314-H332
Precautionary statements: 280 · P280-P305+P351+P338-P310
Risk Statements: 10 · 10-24/25-26-41
Safety Statements: 23 · 23-26-28-36/37/39-45
RIDADR: 2337 · 2337
HS Code: 29309090 · 29309090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P391, 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.