Benzaldehyde, p-phenylthio-

HCID 71023

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Basic information

CAS: 1208-88-4
Standard SMILES: O=Cc1ccc(Sc2ccccc2)cc1
InChIKey: VDNBWBPUFMZCEW-UHFFFAOYSA-N
Molecular formula: C13H10OS
Average molar mass: 214.28 g/mol
Monoisotopic mass: 214.04523611

Names & identifiers

Preferred name: Benzaldehyde, p-phenylthio-
IUPAC: 4-phenylsulfanylbenzaldehyde
English name: 4-(PHENYLTHIO)BENZALDEHYDE
Molecular formula: C13H10OS
Molecular weight: 214.28

Names & synonyms

4-(Phenylthio)benzaldehyde1208-88-4p-(Phenylthio)benzaldehydeBenzaldehyde, p-phenylthio-p-PhenylthiobenzaldehydeBRN 2255322EINECS 214-905-5DTXSID901530194-08-00-00308 (Beilstein Handbook Reference)RefChem:561397DTXCID6075510214-905-5

Show more names

AKOS B022078ART-CHEM-BB B022078

4-(phenylsulfanyl)benzaldehyde4-phenylsulfanylbenzaldehyde4-Phenylsulfanyl-benzaldehydeBenzaldehyde, 4-(phenylthio)-MFCD016665784-phenylthiobenzaldehyde4-phenylthio benzaldehyde4-(Phenythio)benzaldehde

Database identifiers

CAS: 1208-88-4
PubChem CID: 71023
DTXSID: DTXSID90153019
EC Number: 214-905-5
Nikkaji: J148.954B

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 42.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 191

Physicochemical properties

Melting point: 53 · 53-54 °C
Boiling point: 136 · 136-138 °C(Press: 0.1 Torr)
Density: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Appearance: Off-white to light brown Solid
InChI: InChI=1S/C13H10OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H
InChIKey: VDNBWBPUFMZCEW-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(SC2=CC=CC=C2)C=C1
CAS DataBase Reference: 1208 · 1208-88-4(CAS DataBase Reference)
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 228 · H228
Precautionary statements: 403 · P403-P501c
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): 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, 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 3 reports by companies.；There is 1 notification provided by 1 of 3 reports by companies with hazard statement code(s).；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.