1,3-Dibromo-2-propanone

HCID 69952CAS 816-39-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(CBr)CBr
InChIKey: LQQKDSXCDXHLLF-UHFFFAOYSA-N
Molecular formula: C3H4Br2O
Average molar mass: 215.87 g/mol
Monoisotopic mass: 213.86288895

Names & identifiers

Preferred name: 1,3-Dibromo-2-propanone
IUPAC: 1,3-dibromopropan-2-one
English name: 1,3-Dibromoacetone
Molecular formula: C3H4Br2O
Molecular weight: 215.87

Names & synonyms

1,3-Dibromoacetone816-39-71,3-Dibromo-2-propanone2-Propanone, 1,3-dibromo-A9T6SLA83GNSC-249810DTXSID1061156RefChem:414263DTXCID9048225212-430-81,3-dibromopropan-2-one1,3-dibromopropanone

Show more names

DIBROMOACETONE1,3-dibromo-2-propanon1,3-Dibromoacetone 95%

MFCD00013540bromomethyl ketone1,3-Dibromoacetone, Technical GradeBis(bromomethyl) ketoneNSC 249810bromomethylketone1,3-dibromacetoneEINECS 212-430-8

Database identifiers

CAS: 816-39-7
PubChem CID: 69952
DTXSID: DTXSID1061156
UNII: A9T6SLA83G
EC Number: 212-430-8
Nikkaji: J79.963G

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 46.8

Physicochemical properties

Melting point: 29 · 29-30℃
Boiling point: 95 °C · 95 °C (20 mmHg)
Density: 2.12 · 2.12
refractive index: 1.547 · 1.5470
Flash point: 97 · 97-98°C/21mm
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
solubility: Soluble in acetone, chloroform, dichloromethane and methanol.
form: Liquid
color: Yellow to dark brown
Sensitive: Moisture Sensitive
BRN: 1740389 · 1740389
CAS DataBase Reference: 816 · 816-39-7(CAS DataBase Reference)
FDA UNII: 9 T6SLA83G · A9T6SLA83G
EPA Substance Registry System: 2 · 2-Propanone, 1,3-dibromo- (816-39-7)
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 314 · H314-H317-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a-P280-P310 · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a-P280-P310
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
RIDADR: 2927 · 2927
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: Ⅱ
HS Code: 29141900 · 29141900

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (12.5%)

Safety data

tsca: TSCA listed
ridadr: 2927
hs_code: 29141900
risk_code: 36/37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 37/39-26
hazard_class: 8
packing_group: Ⅱ
Hazard statements: H314-H317-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a-P280-P310