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452-77-7 molecular structure
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3-fluoro-4-methylaniline

ChemBase ID: 7511
Molecular Formular: C7H8FN
Molecular Mass: 125.1435232
Monoisotopic Mass: 125.06407748
SMILES and InChIs

SMILES:
c1c(c(cc(c1)N)F)C
Canonical SMILES:
Nc1ccc(c(c1)F)C
InChI:
InChI=1S/C7H8FN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
InChIKey:
MGRHBBRSAFPBIN-UHFFFAOYSA-N

Cite this record

CBID:7511 http://www.chembase.cn/molecule-7511.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-4-methylaniline
IUPAC Traditional name
3-fluoro-4-methylaniline
Synonyms
3-Fluoro-p-toluidine
3-Fluoro-4-methylaniline
2-FLUORO-4-AMINOTOLUENE
3-Fluoro-4-methylaniline
4-Amino-2-fluorotoluene
3-Fluoro-4-methylaniline 98%
3-氟对甲苯胺
4-氨基-2-氟甲苯
3-氟-4-甲基苯胺
CAS Number
452-77-7
EC Number
207-212-4
MDL Number
MFCD00007762
Beilstein Number
2715987
PubChem SID
24853346
160970818
PubChem CID
9957

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7920455  LogD (pH = 7.4) 1.8003365 
Log P 1.8004432  Molar Refractivity 36.016 cm3
Polarizability 12.891624 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)
Melting Point
30-32 °C(lit.) expand Show data source
30-32°C expand Show data source
30-35°C expand Show data source
30-35°C expand Show data source
Boiling Point
93°C/12mm expand Show data source
93°C/12mm expand Show data source
Flash Point
192.2 °F expand Show data source
88°C expand Show data source
88°C(190°F) expand Show data source
89 °C expand Show data source
Density
1.093 expand Show data source
1.093 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5390 expand Show data source
1.5400 expand Show data source
n20/D 1.54(lit.) expand Show data source
Storage Warning
IRRITANT, TOXIC expand Show data source
Toxic/Irritant/Light Sensitive/Keep Cold expand Show data source
RTECS
XU6825000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
UN1759 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-33-34 expand Show data source
20/21/22-36/37/38 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H312-H315-H319-H332-H335 expand Show data source
H314-H373-H302-H312-H332 expand Show data source
GHS Precautionary statements
P261-P264-P280-P301 + P310-P305 + P351 + P338 expand Show data source
P280-P303+P361+P353-P305+P351+P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
FC6H3(CH3)NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210845 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 222666 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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