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404-70-6 molecular structure
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2-(3-fluorophenyl)ethan-1-amine

ChemBase ID: 124270
Molecular Formular: C8H10FN
Molecular Mass: 139.1701032
Monoisotopic Mass: 139.07972755
SMILES and InChIs

SMILES:
c1c(F)cccc1CCN
Canonical SMILES:
NCCc1cccc(c1)F
InChI:
InChI=1S/C8H10FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4-5,10H2
InChIKey:
AUCVZEYHEFAWHO-UHFFFAOYSA-N

Cite this record

CBID:124270 http://www.chembase.cn/molecule-124270.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-fluorophenyl)ethan-1-amine
IUPAC Traditional name
2-(3-fluorophenyl)ethanamine
Synonyms
3-Fluorophenethylamine
2-(3-Fluorophenyl)ethylamine
3-Fluorophenethylamine
(3-FLUOROBENZYL)METHYLAMINE
2-(3-fluorophenyl)ethanamine
3-氟苯乙胺
CAS Number
404-70-6
90389-84-7
MDL Number
MFCD00075376
PubChem SID
24861461
162218623
PubChem CID
533928

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.477131  LogD (pH = 7.4) -0.73905075 
Log P 1.5303774  Molar Refractivity 39.5028 cm3
Polarizability 15.10724 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
87 °C/15 mmHg(lit.) expand Show data source
Flash Point
181.4 °F expand Show data source
83 °C expand Show data source
Density
1.066 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.509(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2735 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2735 8/PG 2 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
99% expand Show data source
Linear Formula
FC6H4CH2CH2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 347051 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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