4-Chloro-3-nitrobenzophenone
Basic information
- CAS
56107-02-9- Standard SMILES
O=C(c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1- InChIKey
YBDBYPQFIMSFJW-UHFFFAOYSA-N- Molecular formula
- C13H8ClNO3
- Average molar mass
- 261.66 g/mol
- Monoisotopic mass
- 261.0192708
Names & identifiers
- Preferred name
- 4-Chloro-3-nitrobenzophenone
- IUPAC
- (4-chloro-3-nitrophenyl)-phenylmethanone
- English name
- 4-Chloro-3-nitrobenzophenone
- Molecular formula
- C13H8ClNO3
- Molecular weight
- 261.66
Names & synonyms
4-Chloro-3-nitrobenzophenoneBENZOPHENONE, 4-CHLORO-3-NITRO-EINECS 259-995-7BRN 2587417NSC 102519DTXSID702046544-07-00-01383 (Beilstein Handbook Reference)Methanone, (4-chloro-3-nitrophenyl)(phenyl)RefChem:98446DTXCID00127145259-995-7YBDBYPQFIMSFJW-UHFFFAOYSA-N
Show more names
3-Nitro-4-chloroLABOTEST-BB LT001598024-chloro-3-nitro-benzophenon3-NITRO-4-CHLORO BENZOPHENONE4-CHLOR-3-NITROBENZOPHENON 99%3-NITRO-4-CHLORO DIPHENYL KETONE4-Chloro-3-nitrobenzophenone,99%4-Chloro-3-nitrobenzophenone >
56107-02-9Methanone, (4-chloro-3-nitrophenyl)phenyl-(4-Chloro-3-nitrophenyl)(phenyl)methanone(4-chloro-3-nitrophenyl)-phenylmethanoneMFCD00007081NSC102519UNII-9ZX6URA78LNSC-102519
Database identifiers
- CAS
56107-02-9- PubChem CID
- 41743
- DTXSID
DTXSID70204654- ChEMBL
CHEMBL53270- UNII
- 9ZX6URA78L
- EC Number
- 259-995-7
- Nikkaji
- J87.885E
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 323
Physicochemical properties
- Melting point
- 101 · 101-107 °C
- Boiling point
- 235 °C · 235 °C (13 mmHg)
- Density
- 1.3227 · 1.3227 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- Flash point
- 233 · 233-235°C/12mm
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly, Sonicated)
- form
- Solid
- color
- Off-White to Pale Yellow
- λmax
- 260 nm · 260nm(lit.)
- InChI
- InChI=1S/C13H8ClNO3/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8H
- InChIKey
- YBDBYPQFIMSFJW-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(Cl)C([N+]([O-])=O)=C1)(C1=CC=CC=C1)=O
- CAS DataBase Reference
- 56107 · 56107-02-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
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, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 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
- rtecs
- DJ0425000
- hs_code
- 2914.79.4000
- risk_code
- 20/21
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 45-36/37/39-26-22
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses(4-Chloro-3-nitrophenyl)phenyl-methanone is a useful starting material for organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
55 records
Compound notes
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