CAS 2131-60-4 Phenol, 4-isothiocyanato- (HCID 102208)

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Basic information

CAS: 2131-60-4
Standard SMILES: Oc1ccc(N=C=S)cc1
InChIKey: HIPHYBWWZWRZOV-UHFFFAOYSA-N
Molecular formula: C7H5NOS
Average molar mass: 151.19 g/mol
Monoisotopic mass: 151.00918478

Names & identifiers

Preferred name: Phenol, 4-isothiocyanato-
IUPAC: 4-isothiocyanatophenol
English name: 4-HYDROXYPHENYLISOTHIOCYANATE
Molecular formula: C7H5NOS
Molecular weight: 151.19

Names & synonyms

4-isothiocyanatophenol2131-60-4Phenol, 4-isothiocyanato-4-Hydroxyphenyl isothiocyanateDTXSID4062197RefChem:861274DTXCID6036461810-380-74-hydroxyphenylisothiocyanateMFCD02258750p-hydroxyphenylisothiocyanate4-hydroxy-phenylisothiocyanate

Show more names

p-Isothiocyanatophenol

SCHEMBL457107CHEMBL4863304CAA13160GEO-04080AKOS006276605ES-2409G19079EN300-3218356

Database identifiers

CAS: 2131-60-4
PubChem CID: 102208
DTXSID: DTXSID4062197
ChEMBL: CHEMBL4863304
EC Number: 810-380-7
Nikkaji: J195.939E

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 64.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 146

Experimental & physicochemical properties

LogP2.74

Physicochemical properties

Melting point: 175 · 175-185 °C
Boiling point: 243.2 °C · 243.2°C (rough estimate)
Density: 1.4099 · 1.4099 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
pka: 9.16 · 9.16±0.13(Predicted)
Water Solubility: 325.1 mg/L · 325.1mg/L(25 ºC)
EPA Substance Registry System: 4 · Phenol, 4-isothiocyanato- (2131-60-4)
Symbol(GHS): 8 · GHS08,GHS07,GHS05
Signal word: Danger
Hazard statements: 302 · H302-H332-H312-H314-H317-H334
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P261-P285-P304+P341-P342+P311-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 19 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
Signal word: Danger
Symbol(GHS): GHS08,GHS07,GHS05
Hazard statements: H302-H332-H312-H314-H317-H334
Precautionary statements: P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P261-P285-P304+P341-P342+P311-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPhenol, 4-isothiocyanato-: INACTIVE

Applications

Uses4-Isothiocyanatophenol was used in the study of synthesizing 3 functionalized tricarbocyanine dyes, by acting as fluorescent probes for biological pertinent compounds.