Basic information
- CAS
2561-25-3- Standard SMILES
O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)cc1- InChIKey
QJTHFMCXPLYBAK-UHFFFAOYSA-N- Molecular formula
- C12H8FNO3
- Average molar mass
- 233.19 g/mol
- Monoisotopic mass
- 233.04882134
Names & identifiers
- Preferred name
- Benzene, 1-fluoro-4-(4-nitrophenoxy)-
- IUPAC
- 1-(4-fluorophenoxy)-4-nitrobenzene
- English name
- 1-(4-Fluorophenoxy)-4-nitrobenzene
- Molecular formula
- C12H8FNO3
- Molecular weight
- 233.2
Names & synonyms
1-Fluoro-4-(4-nitrophenoxy)benzene2561-25-3Benzene, 1-fluoro-4-(4-nitrophenoxy)-DTXSID70180287RefChem:117320DTXCID80102778QJTHFMCXPLYBAK-UHFFFAOYSA-N1-(4-fluorophenoxy)-4-nitrobenzeneMFCD01935221CHEMBL4784519Oprea1_372045SCHEMBL364168
Show more names
BDBM50559484CCG-48243STL4146101-(4-fluorophenoxy)-4-nitro-benzeneAKOS024392372HS-70551-Fluoro-4-(4-nitrophenoxy)benzene #1-(4-Fluorophenoxybenzyl)-4-nitrobenzene
Database identifiers
- CAS
2561-25-3- PubChem CID
- 142780
- DTXSID
DTXSID70180287- ChEMBL
CHEMBL4784519- Nikkaji
- J851.809B
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 253
Physicochemical properties
- Boiling point
- 318.2 · 318.2±22.0 °C(Predicted)
- Density
- 1.324 · 1.324±0.06 g/cm3(Predicted)
- form
- solid
- InChI
- 1S/C12H8FNO3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H
- InChIKey
- QJTHFMCXPLYBAK-UHFFFAOYSA-N
- SMILES
- [O-][N+](C(C=C1)=CC=C1OC2=CC=C(F)C=C2)=O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers9 total
西安美科生物科技有限公司029-18710438009 18710438009 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
南京代盟化工有限公司025-66800956 18800000000 · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
济南光尘医药科技有限公司18563726319 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
南京世洲生物科技有限公司17301488900 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
2 records
Compound notes
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