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| CAS No.: | 591-19-5 |
|---|---|
| Name: | 3-Bromoaniline |
| Article Data: | 165 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H6BrN |
| Molecular Weight: | 172.024 |
| Synonyms: | Aniline,m-bromo- (8CI);(3-Bromophenyl)amine;(m-Bromophenyl)amine;1-Amino-3-bromobenzene;3-Amino-1-bromobenzene;3-Bromobenzenamine;m-Aminobromobenzene; |
| EINECS: | 209-704-4 |
| Density: | 1.594 g/cm3 |
| Melting Point: | 16.8 °C |
| Boiling Point: | 251 °C at 760 mmHg |
| Flash Point: | 101.2 °C |
| Solubility: | insoluble in water |
| Appearance: | Colourless Liquid |
| Hazard Symbols: |
 T,  Xn,  Xi
|
| Risk Codes: | 23/24/25-33-38-36/37/38-20/21/22 |
| Safety: | 28-36/37/39-45-26 |
| Transport Information: | UN 2810 6.1/PG 2 |
| PSA: | 26.02000 |
| LogP: | 2.61250 |
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| Conditions | Yield |
|---|---|
| With hydrazine In ethanol at 80℃; for 0.333333h; Catalytic behavior; chemoselective reaction; | 99.5% |
| With hydrogen In water at 120℃; under 15001.5 Torr; for 5h; Green chemistry; chemoselective reaction; | 99% |
| With sodium tetrahydroborate In methanol at 25℃; for 1h; Sealed tube; | 98% |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; ascorbic acid In ammonia at 25℃; for 18h; liquid NH3; | 99% |
| With copper(I) oxide; ammonium hydroxide; C17H14N2O3; potassium hydroxide In ethanol at 60℃; for 24h; Schlenk technique; Inert atmosphere; | 93% |
| With iron(III) oxide; sodium hydroxide; copper(l) iodide; ammonia In ethanol; water at 90℃; for 16h; | 89% |
| With acetamidine hydrochloride; caesium carbonate In N,N-dimethyl-formamide at 130℃; for 20h; Inert atmosphere; Green chemistry; | 72% |
- 25216-74-4
tert-butyl (3-bromophenyl)carbamate
- 591-19-5
3-bromoaniline
| Conditions | Yield |
|---|---|
| With molecular sieve; boron trifluoride diethyl etherate In dichloromethane Ambient temperature; | 98% |
- 63213-03-6, 15426-17-2
1,2-bis(3-bromophenyl)diazene
- 591-19-5
3-bromoaniline
| Conditions | Yield |
|---|---|
| With potassium hydroxide; nickel-incorporated hexagonal mesoporous aluminophosphate In isopropyl alcohol at 82.84℃; for 1.5h; | 90% |
| With potassium hydroxide; isopropyl alcohol; molecular sieve at 82.84℃; for 3h; | 85 % Chromat. |
| Conditions | Yield |
|---|---|
| Stage #1: 3-bromoacetanilide With Schwartz's reagent In tetrahydrofuran at 20℃; for 0.05h; Inert atmosphere; Stage #2: With water In tetrahydrofuran Inert atmosphere; | 90% |
- 591-19-5
3-bromoaniline
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water at 190℃; for 3h; | 78% |
| Conditions | Yield |
|---|---|
| With methanol; O-benzenesulfonyl-acetohydroxamic acid ethyl ester; toluene-4-sulfonic acid for 24h; Inert atmosphere; Reflux; | 78% |
- 22726-00-7
3-bromobenzamide
- 591-19-5
3-bromoaniline
| Conditions | Yield |
|---|---|
| With sodium hydroxide; benzyltrimethylazanium tribroman-2-uide In water for 1h; Ambient temperature; | 76% |
| With potassium hypobromite at 70 - 75℃; | |
| Multi-step reaction with 2 steps 1: alkaline aqueous sodium hypobromite solution 2: aqueous NaOH-solution View Scheme |
- 111762-31-3
3-bromophenyl magnesium bromide
- 591-19-5
3-bromoaniline
| Conditions | Yield |
|---|---|
| Stage #1: 3-bromophenyl magnesium bromide With zinc(II) chloride In tetrahydrofuran at -3℃; for 0.0833333h; Stage #2: With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone In tetrahydrofuran at 20℃; for 3h; Stage #3: With hydrogenchloride In tetrahydrofuran at 20℃; for 4h; | 70% |
| Conditions | Yield |
|---|---|
| With methanesulfonic acid; trimethylsilylazide In tetrachloromethane at 80℃; for 4h; | 70% |
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Chemistry
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IUPAC Name: 3-Bromoaniline
Molecular Formula: C6H6BrN
Molecular Weight: 172.02 g/mol
Canonical SMILES: c1c(cccc1Br)N
InChI: InChI=1/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
EINECS: 209-704-4
Product Categories: Anilines, Aromatic Amines and Nitro Compounds; Amines; Phenyls & Phenyl-Het; Aromatics Compounds; Anilines, Amides & Amines; Bromine Compounds; Aromatics;Phenyls & Phenyl-Het; C2 to C6; Nitrogen Compounds
Water Solubility: insoluble
XLogP3: 2.1
H-Bond Donor: 1
H-Bond Acceptor: 1
Index of Refraction: 1.625
Molar Refractivity: 38.17 cm3
Molar Volume: 107.8 cm3
Polarizability: 15.13×10-24 cm3
Surface Tension: 47.7 dyne/cm
Density: 1.594 g/cm3
Flash Point: 101.2 °C
Enthalpy of Vaporization: 48.83 kJ/mol
Boiling Point: 251 °C at 760 mmHg
Melting Point: 16.8 °C
Water Solubility: 968 mg/L at 25 °C
Henry's Law Constant: 7.59E-07 atm-m3/mole at 25 °C
Atmospheric OH Rate Constant: 6.78E-11 cm3/molecule-sec at 25 °C
Vapour Pressure of 3-Bromoaniline (CAS NO.591-19-5): 0.021 mmHg at 25 °C
Uses
3-Bromoaniline (CAS NO.591-19-5) is used as organic synthesis intermediates.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LDLo | intraperitoneal | 140mg/kg (140mg/kg) | Toxicologist. Vol. 14, Pg. 66, 1994. |
Safety Profile
Hazard Codes: 
T, 
Xi, 
Xn
Risk Statements: 23/24/25-33-38-36/37/38-20/21/22
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.
R33: Danger of cumulative effects.
R38: Irritating to skin.
R36/37/38: Irritating to eyes, respiratory system and skin.
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 28-36/37/39-45-26
S28: After contact with skin, wash immediately with plenty of soap-suds.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: UN 2810 6.1/PG
WGK Germany: 3
Hazard Note: Harmful/Irritant
HazardClass: 6.1
PackingGroup of 3-Bromoaniline (CAS NO.591-19-5): III
Specification
3-Bromoaniline (CAS NO.591-19-5), its Synonyms are 3-Bromobenzenamine ; Aniline, m-bromo- ; m-Aminobromobenzene ; m-Bromoaniline ; Aniline, m-bromo- (8CI) ; Benzenamine, 3-bromo- . It is colourless liquid.