p,p'-Dimethoxybenzhydryl alcohol

HCID 69768

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Basic information

CAS: 728-87-0
Standard SMILES: COc1ccc(C(O)c2ccc(OC)cc2)cc1
InChIKey: ZODAOVNETBTTJX-UHFFFAOYSA-N
Molecular formula: C15H16O3
Average molar mass: 244.28 g/mol
Monoisotopic mass: 244.10994437

Names & identifiers

Preferred name: p,p'-Dimethoxybenzhydryl alcohol
IUPAC: bis(4-methoxyphenyl)methanol
English name: 4,4'-DIMETHOXYBENZHYDROL
Molecular formula: C15H16O3
Molecular weight: 244.29

Names & synonyms

4,4'-DimethoxybenzhydrolBis(4-methoxyphenyl)methanolp,p'-Dimethoxybenzhydryl alcohol92M3YY8HRCp,p'-DimethoxybenzhydrolNSC-5256Bis(p-methoxyphenyl)carbinolDTXSID70223123EINECS 211-975-94,4'-DIMETHOXYDIPHENYLCARBINOLBenzhydrol, 4,4'-dimethoxyNSC 5256

Show more names

LABOTEST-BB LT001595954,4’-Dimethoxybenzhydrol4,4'-Dimethoxybenzhydrol>BIS(4-METHOXYPHENYL)CARBINOL4,4'-Dimethoxybenzhydrol 99%

4-METHOXY-.ALPHA.-(4-METHOXYPHENYL)BENZENEMETHANOLRefChem:1692494-METHOXY-ALPHA-(4-METHOXYPHENYL)BENZENEMETHANOLDTXCID70145614211-975-9InChI=1/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2HZODAOVNETBTTJX-UHFFFAOYSA-N728-87-0

Database identifiers

CAS: 728-87-0
PubChem CID: 69768
DTXSID: DTXSID70223123
UNII: 92M3YY8HRC
EC Number: 211-975-9
Nikkaji: J149.980G

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 204

Physicochemical properties

Melting point: 67 · 67-70 °C(lit.)
Boiling point: 347.2 °C · 347.2°C (rough estimate)
Density: 1.1263 · 1.1263 (rough estimate)
refractive index: 1.557 · 1.5570 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: 0.1 g/mL, · methanol: 0.1 g/mL, clear
pka: 13.68 · 13.68±0.20(Predicted)
form: Solid
color: White
Water Solubility: Soluble in water (0.44 g/L @ 25°C), methanol (0.1 g/mL).
BRN: 748532 · 748532
InChI: 1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3
InChIKey: ZODAOVNETBTTJX-UHFFFAOYSA-N
SMILES: COc1ccc(cc1)C(O)c2ccc(OC)cc2
CAS DataBase Reference: 728 · 728-87-0(CAS DataBase Reference)
FDA UNII: 92 M3YY8HRC · 92M3YY8HRC
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25-36/37-26
WGK Germany: 3 · 3
HS Code: 29094990 · 29094990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29094990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-36/37-26
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses4,4-Dimethoxybenzhydrol was used to study the kinetics and mechanism of oxidation of substituted benzhydrols to corresponding benzophenones in the presence of Hg(OAc)2 by N-bromosuccinimide. It is useful in the protection of glutamine and asparagine residues in peptide synthesis, reagent for the N-protection of amides.

General Description4,4′-Dimethoxybenzhydrol causes N-alkylation of amides, lactams, carbamates, ureas and anilines in acetic acid during H2SO4 catalysis.