Basic information
- Standard SMILES
OCc1ccc(Sc2ccccc2)cc1- InChIKey
PGOAWMRWDZJQTB-UHFFFAOYSA-N- Molecular formula
- C13H12OS
- Average molar mass
- 216.3 g/mol
- Monoisotopic mass
- 216.06088618
Names & identifiers
- Preferred name
- p-(Phenylthio)benzyl alcohol
- IUPAC
- (4-phenylsulfanylphenyl)methanol
- English name
- p-(phenylthio)benzyl alcohol
- Molecular formula
- C13H12OS
- Molecular weight
- 216.3
Names & synonyms
Show more names
Database identifiers
- CAS
6317-56-2- PubChem CID
- 80593
- DTXSID
DTXSID10212511- UNII
- TMD9BW7WU5
- EC Number
- 228-658-6
- Nikkaji
- J206.909A
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 45.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Melting point
- 46 · 46-48°C
- Boiling point
- 390.2 · 390.2±25.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 14.26 · 14.26±0.10(Predicted)
- color
- Pale Beige to Light Beige
- InChI
- InChI=1S/C13H12OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9,14H,10H2
- InChIKey
- PGOAWMRWDZJQTB-UHFFFAOYSA-N
- SMILES
- C1(CO)=CC=C(SC2=CC=CC=C2)C=C1
- FDA UNII
- 9 BW7WU5 · TMD9BW7WU5
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
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 3 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.
Hazard information
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesAn impurity of Fenticonazole nitrate (F279250), a new potent antimycotic compound.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
Related reactions
Linked notes
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