CAS 816-40-0 1-Bromo-2-butanone (HCID 13156)

Overview

1-bromo-2-butanone appears as a colorless to straw-colored liquid. Toxic by inhalation, skin contact or ingestion.

Names & identifiers

Preferred name: 1-Bromo-2-butanone
IUPAC: 1-bromobutan-2-one
English name: 1-BROMO-2-BUTANONE
Molecular formula: C4H7BrO
Molecular weight: 151

Names & synonyms

1-BROMO-2-BUTANONE816-40-01-bromobutan-2-one2-Butanone, 1-bromo-Bromomethyl ethyl ketoneEINECS 212-431-3BRN 0741894DTXSID002312164-01-00-03258 (Beilstein Handbook Reference)RefChem:75057DTXCID00153707CCXQVBSQUQCEEO-UHFFFAOYSA-N

Show more names

1-Brombutanon-(2)tl8191-bromo-2-butanonBrommethylethylketon

1-BromobutanoneTL 8191-bromo-butan-2-oneMFCD000002074UPM4J7CVAbromobutanonebromobutan-2-one2-Oxobutyl bromide

Database identifiers

CAS: 816-40-0
PubChem CID: 13156
DTXSID: DTXSID00231216
UNII: 4UPM4J7CVA
EC Number: 212-431-3
Nikkaji: J42.075A

Properties

Computed structural properties

XLogP: 1.2
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: 51.5

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physical Description1-bromo-2-butanone appears as a colorless to straw-colored liquid. Toxic by inhalation, skin contact or ingestion.

Physicochemical properties

Boiling point: 105 °C150 · 105 °C150 mm Hg(lit.)
Density: 1.479 g/mL · 1.479 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.465(lit.)
Flash point: 155 °F · 155 °F
storage temp.: Keep Cold
form: Liquid
Specific Gravity: 1.479 · 1.479
color: Colorless to light yellow
Sensitive: Lachrymatory
BRN: 741894 · 741894
InChI: InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3
InChIKey: CCXQVBSQUQCEEO-UHFFFAOYSA-N
SMILES: C(Br)C(=O)CC
CAS DataBase Reference: 816 · 816-40-0(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 4 UPM4J7CVA · 4UPM4J7CVA
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi,F
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-27-36/37/39
RIDADR: 1693 · 1693
WGK Germany: 3 · 3
RTECS: 7000000 · EL7000000
Hazard Note: Harmful/Irritant/Lachrymatory
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29147000 · 29147000
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (91.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

DOT LabelPoison

Fire HazardsExcerpt from ERG Guide 159 [Substances (Irritating)]:

Health HazardsExcerpt from ERG Guide 159 [Substances (Irritating)]:

Reactive GroupHalogenated Organic Compounds

Reactivity ProfileSome of these materials may burn, but none ignite readily. Containers may explode when heated.

Air and Water ReactionsWater soluble.

Safety & protection

Fire FightingExcerpt from ERG Guide 159 [Substances (Irritating)]:

First AidExcerpt from ERG Guide 159 [Substances (Irritating)]:

Nonfire Spill ResponseExcerpt from ERG Guide 159 [Substances (Irritating)]:

Isolation and EvacuationExcerpt from ERG Guide 159 [Substances (Irritating)]:

Personal Protective Equipment (PPE)Excerpt from ERG Guide 159 [Substances (Irritating)]:

Toxicology

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: EL7000000
ridadr: 1693
hs_code: 29147000
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi,F
hazard_note: Harmful/Irritant/Lachrymatory
safety_code: 26-27-36/37/39
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses1-Bromo-2-butanone (bromomethyl ethyl ketone) was used as a potential regulatory site-directed reagent for the residue C221 on pyruvate decarboxylase. It was also used as a reagent for aromatic bromination with sodium hydride in DMSO and in a microwave-assisted preparation of fused heterocycles.