2-Bromopropanedial

HCID 74945CAS 2065-75-0

Substructure search Find similar structures

Basic information

Standard SMILES: O=CC(Br)C=O
InChIKey: SURMYNZXHKLDFO-UHFFFAOYSA-N
Molecular formula: C3H3BrO2
Average molar mass: 150.96 g/mol
Monoisotopic mass: 149.93164

Names & identifiers

Preferred name: 2-Bromopropanedial
IUPAC: 2-bromopropanedial
English name: 2-Bromomalonaldehyde
Molecular formula: C3H3BrO2
Molecular weight: 150.96

Names & synonyms

2-Bromomalonaldehyde2065-75-0Bromomalonaldehyde2-bromopropanedialPROPANEDIAL, BROMO-DTXSID60174690RefChem:467275DTXCID3097181430-470-6BromomalondialdehydeMFCD004599992-bromo-malonaldehyde

Show more names

Bromomalonaldehyde 97%onaLBromomaL2-BromomaloldehydePropanedial, 2-broMo-2-Bromomaleinaldehyde

Malonaldehyde, bromo-2-bromo-1,3-propanedialbromopropanedialBrommalondialdehydbromo-malonaldehyde2-Bromomalondialdehyde2-Bromomalonaldehyde #Bromomalonaldehyde, 97%

Database identifiers

CAS: 2065-75-0
PubChem CID: 74945
DTXSID: DTXSID60174690
EC Number: 430-470-6、606-595-9
Nikkaji: J132.168D

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 53

Physicochemical properties

Melting point: 132 · 132-136 °C(lit.)
Boiling point: 134.8 · 134.8±25.0 °C(Predicted)
Density: 1.75 · 1.750±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Acetonitrile (Slightly), DMSO (Slightly)
form: Solid
pka: 1.7 · 1.70±0.10(Predicted)
color: Pale Beige to Pale Yellow
Sensitive: Air Sensitive
InChI: InChI=1S/C3H3BrO2/c4-3(1-5)2-6/h1-3H
InChIKey: SURMYNZXHKLDFO-UHFFFAOYSA-N
SMILES: C(=O)C(Br)C=O
CAS DataBase Reference: 2065 · 2065-75-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H318
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Hazard Note: Irritant/Keep Cold
HS Code: 29130000 · 29130000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1
REACH Registrations: Inactive