2-methoxy-1-(2-methoxynaphthalen-1-yl)naphthalene

• ChemBase ID: 142006
• Molecular Formular: C22H18O2
• Molecular Mass: 314.37712
• Monoisotopic Mass: 314.13067982
• SMILES: COc1ccc2ccccc2c1c1c2ccccc2ccc1OC
• Canonical SMILES: COc1ccc2c(c1c1c(OC)ccc3c1cccc3)cccc2
• InChI: InChI=1S/C22H18O2/c1-23-19-13-11-15-7-3-5-9-17(15)21(19)22-18-10-6-4-8-16(18)12-14-20(22)24-2/h3-14H,1-2H3
• InChIKey: BJAADAKPADTRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(2-methoxynaphthalen-1-yl)naphthalene
• IUPAC Traditional name: 2-methoxy-1-(2-methoxynaphthalen-1-yl)naphthalene
• Synonyms: (r)-(+)-2,2'-dimethoxy-1,1'-biNaphthalene; (s)-(-)-2,2'-dimethoxy-1,1'-biNaphthalene; 2,2'-Dimethoxy-1,1'-binaphthyl; 2,2′-Dimethoxy-1,1′-binaphthyl; (±)-1,1′-Bi-2-naphthol dimethyl ether; 2,2′-Dimethoxy-1,1′-binaphthalene; (S)-(-)-2,2′-Dimethoxy-1,1′-binaphthyl; (S)-1,1′-Bi-2-naphthyl dimethyl ether; (S)-(-)-2,2′-Dimethoxy-1,1′-binaphthalene; (R)-(+)-2,2′-Dimethoxy-1,1′-binaphthyl; (R)-1,1′-Bi-2-naphthyl dimethyl ether; (R)-(+)-2,2′-Dimethoxy-1,1′-binaphthalene; 2,2'-二甲氧基-1,1'-联萘; (±)-1,1′-二-2-萘酚二甲醚; 2,2′-二甲氧基-1,1′-联萘; (S)-1,1′-二-2-萘二甲醚; (S)-(-)-2,2′-二甲氧基-1,1′-联萘; (R)-1,1′-二-2-萘二甲醚; (R)-(+)-2,2′-二甲氧基-1,1′-联萘

Database IDs

• CAS Number: 35294-28-1; 75640-87-8; 2960-93-2
• MDL Number: MFCD00091146
• Beilstein Number: 4704232; 4704231
• PubChem SID: 162236238; 24881579; 24881589; 24881567
• PubChem CID: 235616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.284082
• LogD (pH = 7.4): 5.284082
• Log P: 5.284082
• Molar Refractivity: 97.021 cm^3
• Polarizability: 41.66909 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 196-200 °C(lit.); 227-231 °C(lit.)
• Optical Rotation: [α]20/D +52°, c = 1% in chloroform; [α]20/D -52°, c = 1% in chloroform

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 36/37/38-50/53; 37/38-41-50/53; 41
• Safety Statements: 26-36; 26-36/39-60-61; 26-37-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335-H410; H318; H318-H413; H400-H410-H315-H319-H335
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P501; P280G-P273-P305+P351+P338-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥98.5% (HPLC); 97%; 99%
• Optical Purity: enantiomeric excess: ≥98.5%
• Empirical Formula (Hill Notation): C22H18O2

DETAILS

Sigma Aldrich - 595292

Packaging
1 g in glass bottle

Sigma Aldrich - 595519

Packaging
250 mg in glass bottle

Sigma Aldrich - 595403

Packaging
250 mg in glass bottle