2-Bromopropanedial
Basic information
- CAS
2065-75-0- 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 #2-Bromomalonic aldehyde
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 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 53.8
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
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
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
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)
Danger
H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory InformationREACH registered substance: 2-bromomalonaldehyde (EC: 430-470-6)
Hazard Classes and Categories
Acute Tox. 4 (16.7%)
Acute Tox. 4 (100%)
Acute toxicity - category 4
Acute Tox. 4 *
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29130000
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi
- hazard_note
- Irritant/Keep Cold
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318
Chemistry & industry
Applications
UsesUsed in the formation of glyoxal-derived adducts from substituted guanines
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
99 records
Compound notes
Loading…