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4'-Bromoacetanilide

HCID 7683
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Basic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
103-88-8
Standard SMILES
CC(=O)Nc1ccc(Br)cc1
InChIKey
MSLICLMCQYQNPK-UHFFFAOYSA-N
Molecular formula
C8H8BrNO
Average molar mass
214.06 g/mol
Monoisotopic mass
212.97893

Names & identifiers

Preferred name
4'-Bromoacetanilide
IUPAC
N-(4-bromophenyl)acetamide
English name
4'-Bromoacetanilide
Molecular formula
C8H8BrNO
Molecular weight
214.06

Names & synonyms

4'-Bromoacetanilide103-88-84-BROMOACETANILIDEN-(4-Bromophenyl)acetamidep-BromoacetanilideBromoanilideAcetamide, N-(4-bromophenyl)-BromoantifebrinAntisepsinAsepsinN-Acetyl-4-bromoanilinep-Bromo-N-acetanilide
Show more names
Bromoacetanilide4-BROMOACETOANILIDE4-Bromoacetanilide, 98% PSusafdo-40Bromanilide
1-Bromo-4-acetamidobenzeneAcetanilide, p-bromo-USAF DO-40Acetanilide, 4'-bromo-N-(4-Bromo-phenyl)-acetamideN-Acetyl-p-bromoanilineNSC 105442N-(p-Bromophenyl)acetamide

Database identifiers

CAS
103-88-8
PubChem CID
7683
DTXSID
DTXSID6059283
ChEMBL
CHEMBL59019
UNII
4KB44F25A3
EC Number
203-154-9
Nikkaji
J37.694I

Properties

Computed structural properties

XLogP
2.3
Topological polar surface area
29.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
11
Formal charge
0
Complexity
141

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.14

Physicochemical properties

Melting point
165 · 165-169 °C(lit.)
Boiling point
353.4 °C · 353.4°C (estimate)
Density
1.72 · 1.72
refractive index
1.612 · 1.6120 (estimate)
storage temp.
30 °C · Store below +30°C.
solubility
alcohol: moderately soluble
form
Crystalline Powder or Crystals
pka
14.25 · 14.25±0.70(Predicted)
color
White to beige or light gray
Water Solubility
Insoluble
Merck
14 · 14,1399
BRN
2208091 · 2208091

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Acetamide, N-(4-bromophenyl)-

Acetamide, N-(4-bromophenyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
rtecs
AD9625000
ridadr
2811
hs_code
29242998
Toxicity
mouse,LD50,intraperitoneal,250mg/kg (250mg/kg),National Technical Information Service. Vol. AD277-689,
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
hazard_note

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationAcetamide, N-(4-bromophenyl)-: ACTIVE
Applications · 2 items

Uses4'-Bromoacetanilide is used as an internal standard for phenylurea and the respective metabolic products in oysters. It has also been used as a reagent in the production of a new ligand to form a coordination compex between gadolinium(III) and T=titanium(IV) oxide. It was used in the synthesis of new ligand for anchoring Gd(III) chelates onto TiO2 surface.

Uses4-Bromoacetanilide was used as internal standard in determination of several phenylurea and triazine herbicides and their transformation products in oyster. It was used in the synthesis of new ligand for anchoring Gd(III) chelates onto TiO2 surface.

Preparation methods · 1 item

PreparationPreparation of 4'-Bromoacetanilide from Acetanilide. Principle: Aromatic compounds can be conveniently brominated by the use of brominating agent, which is normally a solution of bromine in acetic acid. Bromination of activated aromatic compounds usually give 2, 4, 6-tribromo derivatives while moderately activating group like anilide give preferably the para bromo product. Reaction: Procedure: Dissolve 0.5 g acetanilide in 0.6 ml glacial acetic acid and add 2.5 ml bromine solution in acetic acid (25% w/v). Shake the mixture for 1 h. After 1 h, pour the mixture on to crushed ice (20 g) with stirring. Filter the separated product and wash with cold water. Dry the product, record the practical yield and re-crystallize it. Re-crystallization: Dissolve the crude product in minimum amount of ethyl alcohol in a beaker by heating on a water bath. Filter the hot solution and cool the filtrate. The crystals of the product separate out. Filter, dry and record the melting point and TLC (using toluene as a solvent).

Upstream & downstream products

Upstream raw materials

Related reactions

56 records
New reaction record
HRID 106896 reaction equation
HRID 106896As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 113972 reaction equation
HRID 113972As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 134412 reaction equation
HRID 134412As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 149591 reaction equation
HRID 149591As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 161437 reaction equation
HRID 161437As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 227873 reaction equation
HRID 227873As reactantuspto-grants-2009_07
HRID 252994 reaction equation
HRID 252994As productuspto-grants-2011_01
HRID 252995 reaction equation
HRID 252995As reactantuspto-grants-2011_01
Page 1 of 7

Compound notes

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On this pageBasic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Stability
Stable. Incompatible with strong oxidizing agents.
InChI
1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)
InChIKey
MSLICLMCQYQNPK-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(Br)cc1
CAS DataBase Reference
103 · 103-88-8(CAS DataBase Reference)
EWG's Food Scores
1 · 1
FDA UNII
4 KB44F25A3 · 4KB44F25A3
NIST Chemistry Reference
Acetamide, N-(4-bromophenyl)-(103-88-8)
EPA Substance Registry System
Acetamide, N-(4-bromophenyl)- (103-88-8)
UNSPSC Code
12352111 · 12352111
NACRES
22 · NA.22
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
335 · H335-H315-H319
Precautionary statements
264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338
PPE
95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes
Xi
Risk Statements
36 · 36/37/38
Safety Statements
26 · 26-36
RIDADR
2811 · 2811
WGK Germany
3 · 3
RTECS
9625000 · AD9625000
Hazard Note
Irritant
TSCA
TSCA listed
HazardClass
6.1 · 6.1(b)
PackingGroup
III
HS Code
29242998 · 29242998
Storage Class
11 · 11 - Combustible Solids
Toxicity
50 · mouse,LD50,intraperitoneal,250mg/kg (250mg/kg),National Technical Information Service. Vol. AD277-689,
Irritant
safety_code
26-36
hazard_class
6.1(b)
Storage Class
11 - Combustible Solids
packing_group
III
Hazard statements
H335-H315-H319
Precautionary statements
P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338
Acetic anhydrideSodium bisulfite solutionSodium bicarbonate4-Bromoaniline

Downstream products

4-Acetamidophenylacetonitrile4-Bromo-2-nitroaniline4'-Bromo-2'-fluoroacetanilide5-Bromo-2-iodoanilineN-Acetylanthranilic acid4-Cyanophenyl isocyanate(E)-N-(4-Bromophenyl)-3-phenyl-2-propenamide