1-Isothiocyanato-4-phenoxybenzene

HCID 145694

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Basic information

CAS: 3529-87-1
Standard SMILES: S=C=Nc1ccc(Oc2ccccc2)cc1
InChIKey: ZKITXAAKDFPASL-UHFFFAOYSA-N
Molecular formula: C13H9NOS
Average molar mass: 227.28 g/mol
Monoisotopic mass: 227.04048491

Names & identifiers

Preferred name: 1-Isothiocyanato-4-phenoxybenzene
IUPAC: 1-isothiocyanato-4-phenoxybenzene
English name: 4-Phenoxyphenyl isothiocyanate
Molecular formula: C13H9NOS
Molecular weight: 227.28

Names & synonyms

1-Isothiocyanato-4-phenoxybenzeneBenzene, 1-isothiocyanato-4-phenoxy-4-Isothiocyanato-diphenyl ether4-Isothiocyanate diphenyl etherDTXSID50188781RefChem:76138DTXCID10111272671-331-1InChI=1/C13H9NOS/c16-10-14-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-93529-87-14-Phenoxyphenyl isothiocyanate4-phenoxyphenylisothiocyanate

Show more names

4-Phenoxyphenyl isothiocyate, 98%

4-(Phenoxy)phenyl isothiocyanateMFCD000603761-isothiocyanato-4-phenoxy-benzeneSALOR-INT L308293-1EABenzene,1-isothiocyanato-4-phenoxy-4-phenoxyphenyl-isothiocyanateSCHEMBL3823434ZKITXAAKDFPASL-UHFFFAOYSA-N

Database identifiers

CAS: 3529-87-1
PubChem CID: 145694
DTXSID: DTXSID50188781
EC Number: 671-331-1
Nikkaji: J308.160E

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 53.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 249

Experimental & physicochemical properties

LogP4.75

Physicochemical properties

Melting point: 42 °C · 42 °C
Boiling point: 143 °C · 143 °C(Press: 0.2 Torr)
Density: 1.11 · 1.11±0.1 g/cm3(Predicted)
storage temp.: Keep Cold
Appearance: White to off-white Solid
InChI: InChI=1S/C13H9NOS/c16-10-14-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H
InChIKey: ZKITXAAKDFPASL-UHFFFAOYSA-N
SMILES: C1(N=C=S)=CC=C(OC2=CC=CC=C2)C=C1
CAS DataBase Reference: 3529 · 3529-87-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: T
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 2811 · 2811
HazardClass: KEEP COLD, LACHRYMATOR, TOXIC
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P391, P403, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

ridadr: 2811
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T
safety_code: 26-36/37/39
hazard_class: KEEP COLD, LACHRYMATOR, TOXIC
Hazard statements: H335-H315-H319
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362