(Dimethoxy-PH)-4-HO-5,6,7-trimethoxy-naphthalene-2-carboxylic acid tert-BU ester
Basic information
- CAS
96765-38-7- Standard SMILES
COc1ccc(-c2c(C(=O)OC(C)(C)C)cc(O)c3c(OC)c(OC)c(OC)cc23)cc1OC- InChIKey
PKXFTGAYOBXESM-UHFFFAOYSA-N- Molecular formula
- C26H30O8
- Average molar mass
- 470.5 g/mol
- Monoisotopic mass
- 470.19406791
Names & identifiers
- Preferred name
- (Dimethoxy-PH)-4-HO-5,6,7-trimethoxy-naphthalene-2-carboxylic acid tert-BU ester
- IUPAC
- tert-butyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-5,6,7-trimethoxynaphthalene-2-carboxylate
- English name
- (Dimethoxy-Ph)-4-HO-5,6,7-trimethoxy-naphthalene-2-carboxylic acid tert-Bu ester
- Molecular formula
- C26H30O8
- Molecular weight
- 470.51
Names & synonyms
(DIMETHOXY-PH)-4-HO-5,6,7-TRIMETHOXY-NAPHTHALENE-2-CARBOXYLIC ACID TERT-BU ESTERRefChem:40615896765-38-7684-929-2AKOS0244286914-Hydroxy-5.6.7-trimethoxy-1--β-naphthoesaeure-tert-butyl-ester2-Naphthalenecarboxylic acid, 1-(3,4-dimethoxyphenyl)-4-hydroxy-5,6,7-trimethoxy-, 1,1-dimethylethyl ester
Database identifiers
- CAS
96765-38-7- PubChem CID
- 4547409
- EC Number
- 684-929-2
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 92.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 664
Physicochemical properties
- Melting point
- 135 · 135-137 °C(Solv: methanol (67-56-1))
- Boiling point
- 597.1 · 597.1±50.0 °C(Predicted)
- Density
- 1.191 · 1.191±0.06 g/cm3(Predicted)
- pka
- 8.44 · 8.44±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410-H315-H319-H335
- Precautionary statements
- 273 · P273-P391-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H410-H315-H319-H335
- Precautionary statements
- P273-P391-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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Related reactions
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Compound notes
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