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3-Fluoro-4-methylaniline

3-Fluoro-4-methylaniline structure

CAS No:
452-77-7
Formula:
C7H8FN
Chemical Name:
3-Fluoro-4-methylaniline
Synonyms:
Benzenamine,3-fluoro-4-methyl-;p-Toluidine,3-fluoro-;3-Fluoro-4-methylbenzenamine;3-Fluoro-4-methylaniline;4-Amino-2-fluorotoluene;2-Fluoro-4-aminotoluene;3-Fluoro-p-toluidine;NSC 57470;(3-Fluoro-4-methylphenyl)amine;4-Methyl-3-fluoroaniline
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

clear pale yellow to brownish liquid after melting

3-Fluoro-4-methylaniline Basic Attributes

Molecular Weight：

125.146

Exact Mass：

125.14

EC Number：

207-212-4

NSC Number：

57470

DSSTox ID：

DTXSID80196430

HScode：

2921430090

Characteristics

PSA：

XLogP3：

0.9

Appearance：

colorless or slight yellow solid

Density：

1.1±0.1 g/cm3

Melting Point：

32 °C

Boiling Point：

200-205 °C

Flash Point：

88.9±0.0 °C

Refractive Index：

1.542

Storage Conditions：

Keep away from heat, sparks, and flame. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Safety Information

Packing level：

Ⅲ

Hazard category：

6.1(b)

Transport codes：

2810

wgk germany：

hazard class code：

6.1

safety instructions：

S45-S36/37/39-S26-S36/37

RTECS Number：

XU6825000

Marks：

Xn:Harmful;

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P264-P280-P301 + P310-P305 + P351 + P338

Hazard Statements：

H300-H312 + H332-H315-H319-H335

3-Fluoro-4-methylaniline Use and Manufacturing

General procedure: To a screw top vial (5 mL) under N2 containing freshly distilled toluene (0.6 mL) were successively added an aromatic nitro compound (0.60 mmol), InI3 (14.9 mg, 0.030 mmol), and TMDS (318 μL, 1.80 mmol). After the vial was sealed with a cap that contained a PTFE septum, the mixture was stirred at 60 °C (bath temperature), and monitored via TLC analysis. Sat. aq NaHCO3 solution (5 mL) was added to the resultant mixture, which was then extracted with EtOAc (3 × 6 mL). The combined organic phases were dried over anhydrous Na2SO4, filtered, and concentrated under reduced pressure. The crude product was purified by silica gel column chromatography (n-hexane–EtOAc, 9:1 to 4:1) to afford the corresponding aniline derivative.

Computed Properties

Molecular Weight:125.14
XLogP3:0.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:125.064077422
Monoisotopic Mass:125.064077422
Topological Polar Surface Area:26
Heavy Atom Count:9
Complexity:94.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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3-Fluoro-4-methylaniline

CAS No.: 452-77-7

Grade: industrial Grade

Content: 98%

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