Methyl 3-nitro-4-(2-(4-tert-octylphenoxy)ethoxy)benzoate
Basic information
- CAS
2702-97-8- Standard SMILES
COC(=O)c1ccc(OCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c([N+](=O)[O-])c1- InChIKey
PHBWLHBMEYHJOF-UHFFFAOYSA-N- Molecular formula
- C24H31NO6
- Average molar mass
- 429.5 g/mol
- Monoisotopic mass
- 429.21513771
Names & identifiers
- Preferred name
- Methyl 3-nitro-4-(2-(4-tert-octylphenoxy)ethoxy)benzoate
- IUPAC
- methyl 3-nitro-4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoate
- English name
- Methyl 3-nitro-4-(2-(4-tert-octylphenoxy)ethoxy)benzoate
- Molecular formula
- C24H31NO6
- Molecular weight
- 429.51
Names & synonyms
METHYL 3-NITRO-4-(2-(4-TERT-OCTYLPHENOXY)ETHOXY)BENZOATERefChem:815594667-072-92702-97-8methyl 3-nitro-4-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}benzoatemethyl 3-nitro-4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoateNSC152161DTXSID90302621AKOS024430864NSC-152161Benzoic acid, 3-nitro-4-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]-, methyl ester
Database identifiers
- CAS
2702-97-8- PubChem CID
- 289844
- DTXSID
DTXSID90302621- EC Number
- 667-072-9
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 90.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 586
Physicochemical properties
- Boiling point
- 547.2 · 547.2±50.0 °C(Predicted)
- Density
- 1.127 · 1.127±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H317-H413
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P280-P305+P351+P338-P337+P313P
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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, 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 Sens. 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H317-H413
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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