(E,Z)-4-chlorophenyl(cyclopropyl)ketone O-(4-nitrophenylmethyl)oxime
Basic information
- CAS
94097-88-8- Standard SMILES
O=[N+]([O-])c1ccc(CO/N=C(/c2ccc(Cl)cc2)C2CC2)cc1- InChIKey
LZLLLIXVUHWOKV-HTXNQAPBSA-N- Molecular formula
- C17H15ClN2O3
- Average molar mass
- 330.8 g/mol
- Monoisotopic mass
- 330.07712
Names & identifiers
- Preferred name
- (E,Z)-4-chlorophenyl(cyclopropyl)ketone O-(4-nitrophenylmethyl)oxime
- IUPAC
- (E)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-nitrophenyl)methoxy]methanimine
- English name
- (4-Chlorophenyl)(cyclopropyl)methanone O-(4-nitrobenzyl)oxime
- Molecular formula
- C17H15ClN2O3
- Molecular weight
- 330.77
Names & synonyms
94097-88-8EC 406-100-4(E,Z)-4-chlorophenyl(cyclopropyl)ketone O-(4-nitrophenylmethyl)oximeRefChem:406429406-100-4(4-chlorophenyl)(cyclopropyl)methanone O-(4-nitrobenzyl)oximeLZLLLIXVUHWOKV-HTXNQAPBSA-NCCG-46278SR-01000635986-1(E)-(4-chlorophenyl)(cyclopropyl)methanone O-(4-nitrobenzyl) oxime(E)-1-(4-Chlorophenyl)-1-cyclopropyl-N-[(4-nitrophenyl)methoxy]methanimineNCCETHER
Show more names
1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-nitrophenyl)methoxy]methanimineMethanone, (4-chlorophenyl)cyclopropyl-, O-[(4-nitrophenyl)methyl]oxime(E,Z)-1-NITRO-4-(({((4-CHLOROPHENYL)CYCLOPROPYLMETHYLENE)AMINO}OXY)METHYL)BENZENE
Database identifiers
- CAS
94097-88-8- PubChem CID
- 5933802
- EC Number
- 406-100-4
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 432
Physicochemical properties
- Melting point
- 62 °C · 62 °C
- Boiling point
- 482.8 · 482.8±55.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- InChI
- InChI=1S/C17H15ClN2O3/c18-15-7-5-14(6-8-15)17(13-3-4-13)19-23-11-12-1-9-16(10-2-12)20(21)22/h1-2,5-10,13H,3-4,11H2
- InChIKey
- LZLLLIXVUHWOKV-UHFFFAOYSA-N
- SMILES
- C(=NOCC1=CC=C([N+]([O-])=O)C=C1)(C1=CC=C(Cl)C=C1)C1CC1
- EWG's Food Scores
- 1 · 1-2
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 317 · H317-H410
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P391-P501
- Hazard Codes
- Xi,N
- Risk Statements
- 43 · 43-50/53
- Safety Statements
- 24 · 24-37-60-61
- REACH Registrations
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: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Hazard information
Regulatory InformationREACH registered substance: (E,Z)-4-chlorophenyl(cyclopropyl)ketone O-(4-nitrophenylmethyl)oxime (EC: 406-100-4)
Hazard Classes and Categories
Skin sensitisation - category 1
Skin Sens. 1
Safety data
- risk_code
- 43-50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi,N
- safety_code
- 24-37-60-61
- Hazard statements
- H317-H410
- REACH Registrations
- Inactive
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P391-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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