CAS 107623-21-2 3-Iodobenzyloxybenzene (HCID 4228019)

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Basic information

CAS: 107623-21-2
Standard SMILES: Ic1cccc(OCc2ccccc2)c1
InChIKey: QMKHOPJXDQAHBG-UHFFFAOYSA-N
Molecular formula: C13H11IO
Average molar mass: 310.13 g/mol
Monoisotopic mass: 309.98546297

Names & identifiers

Preferred name: 3-Iodobenzyloxybenzene
IUPAC: 1-iodo-3-phenylmethoxybenzene
English name: 1-Benzyloxy-3-iodobenzene
Molecular formula: C13H11IO
Molecular weight: 310.13

Names & synonyms

3-IodobenzyloxybenzeneDTXSID20401035RefChem:502763DTXCID30351890626-393-41-(Benzyloxy)-3-iodobenzene107623-21-21-Benzyloxy-3-Iodobenzene1-iodo-3-phenylmethoxybenzene1-Benzyloxy-3-iodo-benzeneMFCD01318100C13H11IO

Show more names

3-IODOBENYLOXYBENZENE3-benzyloxy-iodobenzeneBenzyl 3-iodophenyl ether1-Benzyloxy-3-iodobenzene>6-Chloro-1,10-phenanthroline

Benzene, 1-iodo-3-(phenylmethoxy)-3-Benzyloxyiodobenzene3-Iodobenzyloxybenzene, 90%SCHEMBL314468benzyl-(3-iodo-phenyl)-ether3-iodo-1-(phenylmethoxy)benzeneQMKHOPJXDQAHBG-UHFFFAOYSA-NAKOS008912391

Database identifiers

CAS: 107623-21-2
PubChem CID: 4228019
DTXSID: DTXSID20401035
EC Number: 626-393-4、926-005-6
Nikkaji: J1.003.030G

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 177

Physicochemical properties

Melting point: 47 · 47-50 °C(lit.)
Boiling point: 369.7 · 369.7±17.0 °C(Predicted)
Density: 1.58 · 1.580±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
form: powder to crystal
color: White to Light yellow
Sensitive: Light Sensitive
BRN: 3270112 · 3270112
InChI: 1S/C13H11IO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKey: QMKHOPJXDQAHBG-UHFFFAOYSA-N
SMILES: Ic1cccc(OCc2ccccc2)c1
CAS DataBase Reference: 107623 · 107623-21-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.