((4-Hydroxy-3-methylphenyl)sulfanyl)formonitrile

HCID 220928
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Basic information

CAS
3774-53-6
Standard SMILES
Cc1cc(SC#N)ccc1O
InChIKey
WEAMLHXSIBDPGN-UHFFFAOYSA-N
Molecular formula
C8H7NOS
Average molar mass
165.21 g/mol
Monoisotopic mass
165.02483484

Names & identifiers

Preferred name
((4-Hydroxy-3-methylphenyl)sulfanyl)formonitrile
IUPAC
(4-hydroxy-3-methylphenyl) thiocyanate
English name
4-Hydroxy-3-methylphenyl thiocyanate
Molecular formula
C8H7NOS
Molecular weight
165.21

Names & synonyms

[(4-hydroxy-3-methylphenyl)sulfanyl]formonitrile((4-Hydroxy-3-methylphenyl)sulfanyl)formonitrileRefChem:390197109-014-23774-53-64-hydroxy-3-methylphenyl thiocyanate2-methyl-4-thiocyanatophenol4-Thiocyanato-O-cresol(4-hydroxy-3-methylphenyl) thiocyanateMFCD00086627NSC44702-Methyl-4-thiocyano-phenol
Show more names
NSC 31040o-Cresol, 4-thiocyanato-2-Methyl-4-(thiocyano)phenol4-Hydroxy-M-tolyl Thiocyanate4-HYDROXY-3-METHYLPHENYL THIOCYATE3-ethyl-4-hydroxyphenyl thiocyanate
SCHEMBL9441632-methyl-4-thiocyanato-phenolDTXSID90277845NSC7392WEAMLHXSIBDPGN-UHFFFAOYSA-NNSC 4470NSC 7392NSC-4470

Database identifiers

CAS
3774-53-6
PubChem CID
220928
DTXSID
DTXSID90277845
EC Number
109-014-2
Nikkaji
J502.724A

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
69.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
11

Physicochemical properties

Melting point
73 · 73-75°C
storage temp.
2 · 2-8°C
solubility
Chloroform (Slightly), Methanol (Slightly)
form
Solid
color
Brownish-Yellow
InChI
1S/C8H7NOS/c1-6-4-7(11-5-9)2-3-8(6)10/h2-4,10H,1H3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk
WGK 3
hs_code
2930909899
risk_code
22
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi,Xn

Chemistry & industry

Applications

UsesIntermediate in the preparation of various benzotriazoles

Upstream & downstream products

Suppliers38 total

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
河南多贝化工有限公司0370-6999054 17550096163 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]

Related reactions

9 records
New reaction record

Compound notes

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