CAS 5326-87-4 2-Bromo-N-phenylacetamide (HCID 94818)

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Basic information

CAS: 5326-87-4
Standard SMILES: O=C(CBr)Nc1ccccc1
InChIKey: DCPLOIFDMMEBQZ-UHFFFAOYSA-N
Molecular formula: C8H8BrNO
Average molar mass: 214.06 g/mol
Monoisotopic mass: 212.97892598

Names & identifiers

Preferred name: 2-Bromo-N-phenylacetamide
IUPAC: 2-bromo-N-phenylacetamide
English name: 2-Bromo-N-phenyl-acetamide
Molecular formula: C8H8BrNO
Molecular weight: 214.06

Names & synonyms

2-Bromo-N-phenylacetamide5326-87-4CCRIS 1812NSC 4080DTXSID10201384RefChem:85833DTXCID101238752-bromo-N-phenyl-acetamideMFCD00462518N-phenyl-2-bromoacetamideAcetamide, 2-bromo-N-phenyl-2-Bromoacetoanilide

Show more names

AKOS BB/01402-bromo-N-phenyl-ethanamidephenylcarbaMoylMethylbroMide2-bromo-N-phenylacetamide(SALTDATA: FREE)

Acetamide,bromo-N-phenyl- (9CI)BromacetanilidCHEMBRDG-BB 4023663N-Phenylbromoacetamide2-bromo-n-phenyl acetamidephenylcarbamoylmethyl bromideAKOS BBB/492(2-Bromoacetyl)amino benzene

Database identifiers

CAS: 5326-87-4
PubChem CID: 94818
DTXSID: DTXSID10201384
EC Number: 979-515-6
Nikkaji: J443.957K

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 132

Physicochemical properties

Melting point: 132 °C · 132 °C(Solv: ethanol (64-17-5); water (7732-18-5))
Boiling point: 353.3 · 353.3±25.0 °C(Predicted)
Density: 1.577 · 1.577±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: solid
pka: 12.53 · 12.53±0.70(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C8H8BrNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKey: DCPLOIFDMMEBQZ-UHFFFAOYSA-N
SMILES: BrCC(=O)Nc1ccccc1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Safety data

wgk: WGK 3
hs_code: 2924190090
risk_code: 25-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T
safety_code: 26-45
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs: Respiratory system
Hazard statements: H302-H315-H319-H332-H335
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P280-P305+P351+P338-P310

Chemistry & industry

Preparation methods · 1 item

PreparationA clean iodine flask rinsed with distilled water was taken and addition of 10 ml solution of 10 % sodium carbonate was done. Then 0.05g of aniline was poured and mixedevenly. Then slow and safe addition of acid was done and shaken properly until ppts of acetamide appeared. Filtered it and dried the ppts. Confirmation of reaction was checked by performing TLC. Solid product then obtained was weighed and kept.