CAS 4519-40-8 2,3-Difluoroaniline (HCID 78278)

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Basic information

CAS: 4519-40-8
Standard SMILES: Nc1cccc(F)c1F
InChIKey: YCCQGFYAVUTQFK-UHFFFAOYSA-N
Molecular formula: C6H5F2N
Average molar mass: 129.11 g/mol
Monoisotopic mass: 129.0390056

Names & identifiers

Preferred name: 2,3-Difluoroaniline
IUPAC: 2,3-difluoroaniline
English name: 2,3-Difluoroaniline
Molecular formula: C6H5F2N
Molecular weight: 129.11

Names & synonyms

2,3-Difluoroaniline4519-40-8Benzenamine, 2,3-difluoro-EINECS 224-847-2YCCQGFYAVUTQFK-UHFFFAOYSA-DTXSID80196415RefChem:81641DTXCID90118906224-847-2InChI=1/C6H5F2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2YCCQGFYAVUTQFK-UHFFFAOYSA-N2,3-difluorobenzenamine

Show more names

TIMTEC-BB SBB0065652,3-Difluoroaniline>2,3- twofluoro aniline2,3-Difluoroaniline,98%2,3-Difluoroaniline 98%2,3-Difluoroaniline, 98% 1GR

2,3-difluorophenylamineMFCD000102982,3-difluorophenyl amineSCHEMBL594772,3-Difluoroaniline, 98%BIDD:GT0108AKOS005259161AC-2725

Database identifiers

CAS: 4519-40-8
PubChem CID: 78278
DTXSID: DTXSID80196415
UNII: PZ3T7X9RBZ
EC Number: 224-847-2
Nikkaji: J150.066J

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 97.1

Physicochemical properties

Boiling point: 68 · 68-69 °C
Density: 1.274 g/mL · 1.274 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.514(lit.)
Flash point: 160 °F · 160 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 2.19 · 2.19±0.10(Predicted)
form: Liquid
Specific Gravity: 1.274 · 1.274
color: Clear light orange
BRN: 2716500 · 2716500
InChI: InChI=1S/C6H5F2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
InChIKey: YCCQGFYAVUTQFK-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC(F)=C1F
CAS DataBase Reference: 4519 · 4519-40-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.