CAS 819-46-5 4,4,4-Trifluorobutylamine (HCID 136645)

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Basic information

CAS: 819-46-5
Standard SMILES: NCCCC(F)(F)F
InChIKey: LAXWLCVPJLBABV-UHFFFAOYSA-N
Molecular formula: C4H8F3N
Average molar mass: 127.11 g/mol
Monoisotopic mass: 127.06088392

Names & identifiers

Preferred name: 4,4,4-Trifluorobutylamine
IUPAC: 4,4,4-trifluorobutan-1-amine
English name: 4,4,4-Trifluorobutylamine
Molecular formula: C4H8F3N
Molecular weight: 127.11

Names & synonyms

4,4,4-Trifluorobutylamine819-46-5DTXSID80231456RefChem:96317DTXCID80153947674-744-54,4,4-trifluorobutan-1-amineMFCD062130301-Butanamine,4,4,4-trifluoro-CF3CH2CH2CH2NH24,4,4-trifluorobutyl-1-amine4,4,4-trifluoro-1-butanamine

Show more names

4,4,4-Trifluorobutylamine97%4,4,4-Trifluorobutylamine 97%4-Amino-1,1,1-trifluorobutane

1-Butanamine, 4,4,4-trifluoro-1-Amino-4,4,4-trifluorobutane4,4,4-trifluoro-butylamine4,4,4-trifluorobutyl-amineSCHEMBL23259SCHEMBL295448SCHEMBL6959873RARECHEM AL BW 1014

Database identifiers

CAS: 819-46-5
PubChem CID: 136645
DTXSID: DTXSID80231456
ChEMBL: CHEMBL1162288
EC Number: 674-744-5
Nikkaji: J3.424.789G

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 58.8

Experimental & physicochemical properties

Dissociation Constants9.7

Physicochemical properties

Boiling point: 92 · 92-94
Density: 1.108 · 1.108±0.06 g/cm3(Predicted)
refractive index: 1.345 · 1.345
form: Liquid
pka: 9.42 · 9.42±0.10(Predicted)
color: Clear colorless
InChI: InChI=1S/C4H8F3N/c5-4(6,7)2-1-3-8/h1-3,8H2
InChIKey: LAXWLCVPJLBABV-UHFFFAOYSA-N
SMILES: C(N)CCC(F)(F)F
Symbol(GHS): 7 · GHS07,GHS08,GHS09
Signal word: Danger
Hazard statements: 302 · H302-H361-H372-H373-H336-H411
Precautionary statements: 501 · P501-P273-P260-P270-P202-P201-P271-P264-P280-P391-P308+P313-P301+P312+P330-P304+P340+P312-P403+P233-P405

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (66.7%)

Safety data

ridadr: UN2734
hs_code: 2921199990
Signal word: Danger
Symbol(GHS): GHS07,GHS08,GHS09
hazard_code: C
hazard_class: 8, 3
Hazard statements: H302-H361-H372-H373-H336-H411
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Precautionary statements: P501-P273-P260-P270-P202-P201-P271-P264-P280-P391-P308+P313-P301+P312+P330-P304+P340+P312-P403+P233-P405