Related Searches: 4-Bromoanisole, 3-Bromoanisole, 3-bromoanisole 2398-37-0, 4-Chloro-4'-hydroxybenzophenone, 4-(4-chloro phenyl)-4-hydroxy piperidine, View all

4-Bromoanisole(CAS No. 104-92-7)

4-Bromoanisole C7H7BrO (cas 104-92-7) Molecular Structure

104-92-7 Structure

Identification and Related Records

【Name】
4-Bromoanisole
【Iupac name】
1-bromo-4-methoxybenzene
【CAS Registry number】
104-92-7
【Synonyms】
4-Methoxyphenyl bromide
1-bromo-4-methoxy-benzene
1-Bromo-4-methoxybenzene
p-Bromanisole
p-Methoxyphenyl bromide
Anisyl bromide
4-Methoxy-1-bromobenzene
Benzene, 1-bromo-4-methoxy-
p-Bromophenyl methyl ether
4-Methoxybromobenzene
p-Bromoanisole
Anisole, p-bromo-
p-Anisyl bromide
p-Methoxybromobenzene
4-bromomethoxybenzene
4-Bromo Anisole
p-bromoanisole(4-bromoanisole)
【EINECS(EC#)】
203-252-1
【Molecular Formula】
C7H7BrO (Products with the same molecular formula)
【Molecular Weight】
187.03
【Inchi】
InChI=1/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
【InChIKey】
QJPJQTDYNZXKQF-UHFFFAOYSA-N
【Canonical SMILES】
COC1=CC=C(C=C1)Br
【MOL File】
104-92-7.mol

Chemical and Physical Properties

【Appearance】
clear to slightly yellow liquid
【Density】
1.494
【Melting Point】
9-10℃
【Boiling Point】
223℃
【Vapour】
0.147mmHg at 25°C
【Refractive Index】
1.563-1.565
【Flash Point】
94℃
【Water】
immiscible
【Solubilities】
immiscible
【Stability】
Stable. Combustible. Incompatible with strong oxidizing agents.
【HS Code】
29093038
【Storage temp】
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:187.03388 [g/mol]
Molecular Formula:C7H7BrO
XLogP3:2.8
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:1
Exact Mass:185.968027
MonoIsotopic Mass:185.968027
Topological Polar Surface Area:9.2
Heavy Atom Count:9
Formal Charge:0
Complexity:77
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn
【Safety Statements 】
S24/25
【Safety】
Hazard Codes:Xn
Safety Statements:23-24/25
23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
24/25:Avoid contact with skin and eyes
WGK Germany:2
HS Code:29093038
【PackingGroup 】
O53
【Transport】
61699?
【Specification】

The p-Bromoanisole, with its CAS registry number 104-92-7, has the IUPAC name of 1-bromo-4-methoxybenzene. For being a kind of colourless liquid, it is soluble in ethanol, diethyl ehter and chloroform while insoluble in water. Besides, it is stable chemically but incompatible with strong oxidizing agents, with its product categories including Aromatic Ethers; AnisoleSeries; Anisole; Anisoles, Alkyloxy Compounds & Phenylacetates; Bromine Compounds.

The characteristics of this chemical are as below: (1)ACD/LogP: 3.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.084; (4)ACD/LogD (pH 7.4): 3.084; (5)ACD/BCF (pH 5.5): 129.856; (6)ACD/BCF (pH 7.4): 129.856; (7)ACD/KOC (pH 5.5): 1133.508; (8)ACD/KOC (pH 7.4): 1133.508; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 40.622 cm3; (15)Molar Volume: 129.621 cm3; (16)Polarizability: 16.104×10-24 cm3; (17)Surface Tension: 34.63 dyne/cm; (18)Density: 1.443 g/cm3; (19)Flash Point: 96.648 °C; (20)Enthalpy of Vaporization: 44.078 kJ/mol; (21)Boiling Point: 222.999 °C at 760 mmHg; (22)Vapour Pressure: 0.147 mmHg at 25°C; (23)Exact Mass: 185.968027; (24)MonoIsotopic Mass: 185.968027; (25)Topological Polar Surface Area: 9.2; (26)Heavy Atom Count: 9; (27)Complexity: 77.

The production method of this chemical: 4-Methoxybenzenediazonium o-benzenedisulfonimide could react to produce p-Bromoanisole. This reaction could happen in the presence of the reagent of?tetrabutylammonium bromide and the?solvent of acetonitrile. And it requires the reaction time of 45 min and the reaction temp. of?60 ℃.

Use of this chemical: p-Bromoanisole could react with N,N-dimethyl-formamide and benzylamine to produce 4-methoxy-benzoic acid benzylamide. This reaction could happen in the presence of the reagent of?imidazole, KO-t-Bu, and 1,1'-bis(diphenylphosphino)ferrocene and the?catalytic agent of Pd(OAc)2.??

When comes to its usage, it is widely applied in many ways. It could be used as the raw material of spice and dyes, and also as the intermediate in organic synthesis and pharmaceutics; Then this chemical could also be used as the solvent.

If you are dealing with this chemical, you should be cautious. For being a kind of harmful chemical which may cause damage to health, you should avoid contacting with skin and eyes. And then do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: COC1=CC=C(C=C1)Br
(2)InChI: InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
(3)InChIKey: QJPJQTDYNZXKQF-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1186mg/kg (1186mg/kg) ? Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979.
mouse LD50 oral 2200mg/kg (2200mg/kg) ? Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979.

【Report】

The p-Bromoanisole, with its CAS registry number 104-92-7, has the IUPAC name of 1-bromo-4-methoxybenzene. For being a kind of colourless liquid, it is soluble in ethanol, diethyl ehter and chloroform while insoluble in water. Besides, it is stable chemically but incompatible with strong oxidizing agents, with its product categories including Aromatic Ethers; AnisoleSeries; Anisole; Anisoles, Alkyloxy Compounds & Phenylacetates; Bromine Compounds.

The characteristics of this chemical are as below: (1)ACD/LogP: 3.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.084; (4)ACD/LogD (pH 7.4): 3.084; (5)ACD/BCF (pH 5.5): 129.856; (6)ACD/BCF (pH 7.4): 129.856; (7)ACD/KOC (pH 5.5): 1133.508; (8)ACD/KOC (pH 7.4): 1133.508; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 40.622 cm3; (15)Molar Volume: 129.621 cm3; (16)Polarizability: 16.104×10-24 cm3; (17)Surface Tension: 34.63 dyne/cm; (18)Density: 1.443 g/cm3; (19)Flash Point: 96.648 °C; (20)Enthalpy of Vaporization: 44.078 kJ/mol; (21)Boiling Point: 222.999 °C at 760 mmHg; (22)Vapour Pressure: 0.147 mmHg at 25°C; (23)Exact Mass: 185.968027; (24)MonoIsotopic Mass: 185.968027; (25)Topological Polar Surface Area: 9.2; (26)Heavy Atom Count: 9; (27)Complexity: 77.

The production method of this chemical: 4-Methoxybenzenediazonium o-benzenedisulfonimide could react to produce p-Bromoanisole. This reaction could happen in the presence of the reagent of?tetrabutylammonium bromide and the?solvent of acetonitrile. And it requires the reaction time of 45 min and the reaction temp. of?60 ℃.

Use of this chemical: p-Bromoanisole could react with N,N-dimethyl-formamide and benzylamine to produce 4-methoxy-benzoic acid benzylamide. This reaction could happen in the presence of the reagent of?imidazole, KO-t-Bu, and 1,1'-bis(diphenylphosphino)ferrocene and the?catalytic agent of Pd(OAc)2.??

When comes to its usage, it is widely applied in many ways. It could be used as the raw material of spice and dyes, and also as the intermediate in organic synthesis and pharmaceutics; Then this chemical could also be used as the solvent.

If you are dealing with this chemical, you should be cautious. For being a kind of harmful chemical which may cause damage to health, you should avoid contacting with skin and eyes. And then do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: COC1=CC=C(C=C1)Br
(2)InChI: InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
(3)InChIKey: QJPJQTDYNZXKQF-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1186mg/kg (1186mg/kg) ? Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979.
mouse LD50 oral 2200mg/kg (2200mg/kg) ? Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979.

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