Basic information
- CAS
289716-94-5- Standard SMILES
CNCc1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1- InChIKey
FQEBOQLYHASAOY-UHFFFAOYSA-N- Molecular formula
- C14H12Cl2FNO
- Average molar mass
- 300.2 g/mol
- Monoisotopic mass
- 299.02799758
Names & identifiers
- Preferred name
- 1-(2-(3,4-dichlorophenoxy)-5-fluorophenyl)-N-methylmethanamine
- IUPAC
- 1-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]-N-methylmethanamine
Names & synonyms
289716-94-51-(2-(3,4-dichlorophenoxy)-5-fluorophenyl)-N-methylmethanamineCP-607366DTXSID6047280UNII-I98GXM21LMI98GXM21LMDTXCID4027280Benzenemethanamine, 2-(3,4-dichlorophenoxy)-5-fluoro-N-methyl-1-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]-N-methylmethanamineRefChem:74027{[2-(3,4-dichlorophenoxy)-5-fluorophenyl]methyl}(methyl)amineCHEMBL488060
Show more names
([2-(3,4-Dichlorophenoxy)-5-fluorophenyl]methyl)(methyl)amine[2-(3,4-Dichlorophenoxy)-5-Fluorobenzyl]-Methylaminestarbld0027127SCHEMBL5838185FQEBOQLYHASAOY-UHFFFAOYSA-NPLA71694Tox21_300444BDBM50246182
Database identifiers
- CAS
289716-94-5- PubChem CID
- 9861124
- DTXSID
DTXSID6047280- ChEMBL
CHEMBL488060- UNII
- I98GXM21LM
- EC Number
- 973-531-7
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 21.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 282
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section173.4 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID6047280]
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
3 records
Compound notes
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