CAS 5875-25-2 2-Bromopropanamide (HCID 101118)

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Basic information

CAS: 5875-25-2
Standard SMILES: CC(Br)C(N)=O
InChIKey: AUHYZQCEIVEMFH-UHFFFAOYSA-N
Molecular formula: C3H6BrNO
Average molar mass: 151.99 g/mol
Monoisotopic mass: 150.96327591

Names & identifiers

Preferred name: 2-Bromopropanamide
IUPAC: 2-bromopropanamide
English name: 2-BROMOPROPIONAMIDE
Molecular formula: C3H6BrNO
Molecular weight: 151.99

Names & synonyms

2-Bromopropanamide5875-25-22-BromopropionamidePropanamide, 2-bromo-alpha-BromopropionamideCCRIS 1817Propionamide, 2-bromo-NSC 402153BRN 1720244UNII-92W215G050NSC-402153.ALPHA.-BROMOPROPANAMIDE

Show more names

UNII:92W215G0502-bromo-propionamid

92W215G050.ALPHA.-BROMOPROPIONAMIDE4-02-00-00764 (Beilstein Handbook Reference)RefChem:85897ALPHA-BROMOPROPANAMIDEPropanamide, 2-bromo-(9CI)2-BROMOPROPANAMIDE, (+-)-820-237-0

Database identifiers

CAS: 5875-25-2
PubChem CID: 101118
DTXSID: DTXSID101031970
UNII: 92W215G050
EC Number: 820-237-0
Nikkaji: J797.236I

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 6
Formal charge: 0
Complexity: 63.8

Physicochemical properties

Melting point: 123 · 123-125 °C (lit.)
Boiling point: 248.3 · 248.3±23.0 °C(Predicted)
Density: 1.644 · 1.644±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: Benzene (Slightly), Chloroform (Slightly)
form: Solid
pka: 14.79 · 14.79±0.50(Predicted)
color: White to Off-White
InChI: 1S/C3H6BrNO/c1-2(4)3(5)6/h2H,1H3,(H2,5,6)
InChIKey: AUHYZQCEIVEMFH-UHFFFAOYSA-N
SMILES: CC(Br)C(N)=O
FDA UNII: 92 W215G050 · 92W215G050
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: UE3168680
hs_code: 2924190090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Harmful/Irritant
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications

Uses2-Bromopropanamide is a reagent used in the preparation of arylamines via amination of phenols, synthesis of phenylurea derivatives as potent antitumor agents..

General DescriptionThe hydrolytic dehalogenation of 2-bromopropionamide was catalyzed by dl-2-haloacid dehalogenase from Pseudomonas putida PP3 (dl-DEX 312).