CAS 1579-40-4 Benzene, 1,1'-oxybis[4-methyl- (HCID 74098)

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Basic information

CAS: 1579-40-4
Standard SMILES: Cc1ccc(Oc2ccc(C)cc2)cc1
InChIKey: YWYHGNUFMPSTTR-UHFFFAOYSA-N
Molecular formula: C14H14O
Average molar mass: 198.26 g/mol
Monoisotopic mass: 198.10446507

Names & identifiers

Preferred name: Benzene, 1,1'-oxybis[4-methyl-
IUPAC: 1-methyl-4-(4-methylphenoxy)benzene
English name: 4-Tolyl ether
Molecular formula: C14H14O
Molecular weight: 198.26

Names & synonyms

1579-40-4p-Tolyl etherBenzene, 1,1'-oxybis[4-methyl-1,1'-Oxybis(4-methylbenzene)Benzene, 1,1'-oxybis(4-methyl-EINECS 216-423-01,1'-Oxybis[4-methylbenzene]DTXSID2061800Benzene, 1,1'-oxybis*4-methyl-p-Tolyl ether (6CI,7CI,8CI)RefChem:117280DTXCID1035078

Show more names

DITOLYL ETHERDi-p-tolyl ehterdi-4-Tolyl etherDi-p-tolylEther>Bis-(4-tolyl)-ether

InChI=1/C14H14O/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-10H,1-2HYWYHGNUFMPSTTR-UHFFFAOYSA-NDi-p-tolyl ether4-Tolyl ether4,4'-Oxybis(methylbenzene)4,4'-Dimethyldiphenyl etherBis(4-methylphenyl) ether1-Methyl-4-(4-methylphenoxy)benzene

Database identifiers

CAS: 1579-40-4、28299-41-4
PubChem CID: 74098
DTXSID: DTXSID2061800
UNII: EJS2TP859V
EC Number: 216-423-0、248-948-6
Nikkaji: J102.218K

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 154

Physicochemical properties

Melting point: 47 · 47-49 °C (lit.)
Boiling point: 285 °C · 285 °C (lit.)
Density: 1.0074 · 1.0074 (rough estimate)
refractive index: 1.5948 · 1.5948 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in acetone, benzene, ether.
form: Solid
color: Pale yellow
InChI: InChI=1S/C14H14O/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKey: YWYHGNUFMPSTTR-UHFFFAOYSA-N
SMILES: O(C1=CC=C(C)C=C1)C1=CC=C(C)C=C1
CAS DataBase Reference: 1579 · 1579-40-4(CAS DataBase Reference)
NIST Chemistry Reference: 1 · 1-Methyl-4-(4-methylphenoxy)benzene(1579-40-4)
EPA Substance Registry System

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 47.4% (37 of 78) of reports.

Warning

H315 (52.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 78 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 57.1% (24 of 42) of all reports.

Hazard information

Regulatory InformationStatus: Active Update: 23-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10988

Hazard Classes and Categories · 2 items

Acute Tox. 4 (31%)

Skin Irrit. 2 (52.6%)

Safety data

wgk: 2
tsca: TSCA listed
rtecs: DA6625000
ridadr: UN 3077 9/PG 3
hs_code: 29093090
risk_code: 36/37/38-50/53
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xi,N
safety_code: 26-36-61
hazard_class: 9
Hazard statements: H315-H319-H335-H410

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1,1'-oxybis[4-methyl-: INACTIVE

Applications

UsesDi-p-tolyl ether is used to form conformationally chiral molecules in the solid state, while the chirality of 1,3-dimethyl-2-phenoxybenzene arises from the formation of supramolecular helices.