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3,5-Difluoroaniline(CAS No. 372-39-4)

3,5-Difluoroaniline C6H5F2N (cas 372-39-4) Molecular Structure

372-39-4 Structure

Identification and Related Records

【Name】
3,5-Difluoroaniline
【Iupac name】
3,5-difluoroaniline
【CAS Registry number】
372-39-4
【Synonyms】
3,5-Difluorobenzenamine
【EINECS(EC#)】
206-752-8
【Molecular Formula】
C6H5F2N (Products with the same molecular formula)
【Molecular Weight】
129.11
【Inchi】
InChI=1/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
【InChIKey】
KQOIBXZRCYFZSO-UHFFFAOYSA-N
【Canonical SMILES】
C1=C(C=C(C=C1F)F)N
【MOL File】
372-39-4.mol

Chemical and Physical Properties

【Appearance】
White Crystal
【Density】
1.289 g/cm3
【Melting Point】
37-41℃
【Boiling Point】
185.4 °C at 760 mmHg
【Refractive Index】
1,512-1,514
【Flash Point】
75℃
【Solubilities】
Slightly soluble
【Stability】
No data.
【Storage temp】
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:129.107406 [g/mol]
Molecular Formula:C6H5F2N
XLogP3-AA:1.4
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:0
Exact Mass:129.039006
MonoIsotopic Mass:129.039006
Topological Polar Surface Area:26
Heavy Atom Count:9
Formal Charge:0
Complexity:87.1
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R20/21/22;R36/37/38
【Safety Statements 】
S26;S36/37/39
【HazardClass】
6.1
【Hazard Note】

Irritant

【PackingGroup 】
III
【Transport】
UN 1325

Supplier Location

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