CAS 119489-67-7 3-(Heptadecafluorooctyl)aniline (HCID 4245356)

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Basic information

CAS: 119489-67-7
Standard SMILES: Nc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIKey: FQQMUCAKAYUZFS-UHFFFAOYSA-N
Molecular formula: C14H6F17N
Average molar mass: 511.18 g/mol
Monoisotopic mass: 511.02287893

Names & identifiers

Preferred name: 3-(Heptadecafluorooctyl)aniline
IUPAC: 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline
English name: 3-(Heptadecafluorooctyl)aniline
Molecular formula: C14H6F17N
Molecular weight: 511.18

Names & synonyms

3-(Heptadecafluorooctyl)aniline119489-67-7DTXSID30401167RefChem:275543DTXCID103520223-(Perfluorooctyl)aniline3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilineSCHEMBL22632543-(perfluoro-n-octyl)benzenamine3-(Heptadecafluorooctyl)aniline, >=95.0%NS00109867Benzenamine, 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-

Database identifiers

CAS: 119489-67-7
PubChem CID: 4245356
DTXSID: DTXSID30401167
EC Number: 999-197-2
Nikkaji: J3.690.595F

Properties

Computed structural properties

XLogP: 6.8
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 18
Rotatable bonds: 7
Heavy atoms: 32
Formal charge: 0
Complexity: 679

Experimental & physicochemical properties

PFAS · 2 items

PFAS -> OECD Category

PFAS -> Other/unspecified

Physicochemical properties

Melting point: 33 · 33-38 °C
form: flakes
BRN: 6023253 · 6023253
InChI: 1S/C14H6F17N/c15-7(16,5-2-1-3-6(32)4-5)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-4H,32H2
InChIKey: FQQMUCAKAYUZFS-UHFFFAOYSA-N
SMILES: Nc1cccc(c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
EPA Substance Registry System: 3 · 3-(Heptadecafluorooctyl)aniline (119489-67-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H332-H318-H351-H360D-H362-H372

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302+H332 (100%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

P203, P260, P261, P263, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P354+P338, P317, P318, P319, P330, 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%)

Safety data

F: 10-23
PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS08
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs: Liver
Hazard statements: H302+H332-H318-H351-H360D-H362-H372
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Dam. 1Lact.Repr. 1BSTOT RE 1
Precautionary statements: P260-P263-P280-P304+P340+P312-P305+P351+P338-P308+P313