CAS 16400-32-1 1-Bromopent-2-yne (HCID 85399)

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Basic information

CAS: 16400-32-1
Standard SMILES: CCC#CCBr
InChIKey: VDHGRVFJBGRHMD-UHFFFAOYSA-N
Molecular formula: C5H7Br
Average molar mass: 147.01 g/mol
Monoisotopic mass: 145.97311232

Names & identifiers

Preferred name: 1-Bromopent-2-yne
IUPAC: 1-bromopent-2-yne
English name: 1-BROMO-2-PENTYNE
Molecular formula: C5H7Br
Molecular weight: 147.01

Names & synonyms

1-Bromo-2-pentyne1-Bromopent-2-yne16400-32-1EINECS 240-451-2DTXSID90167691RefChem:430774DTXCID4090182240-451-22-Pentynyl Bromide1-bromo-pent-2-yneMFCD002363632-Pentyne, 1-bromo-

Show more names

1-bromo-2-pentylyneTIMTEC-BB SBB0088341-BROMO-2-PENTYNE 97%1-BROMO-2-PENTYNE, 97%1-BROMO-2-PENTYNE, 97%1-BROMO-2-PENTYNE, 97%1-BROMO-2-PENTYNE, 97%

1-Bromo-2-pentyne, 97%1-bromo-2-pentine2-Pentyn-1-yl bromideSCHEMBL628602SCHEMBL3985734SCHEMBL6547866SCHEMBL9158244AKOS015912498

Database identifiers

CAS: 16400-32-1
PubChem CID: 85399
DTXSID: DTXSID90167691
EC Number: 240-451-2
Nikkaji: J29.184F

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 72.4

Physicochemical properties

Boiling point: 93 · 93-94 °C/113 mmHg (lit.)
Density: 1.438 g/mL · 1.438 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.498(lit.)
Flash point: 105 °F · 105 °F
storage temp.: 2 · Storage temp. 2-8°C
solubility: Miscible with ether
form: Liquid
Specific Gravity: 1.438 · 1.438
color: Clear yellow
InChI: InChI=1S/C5H7Br/c1-2-3-4-5-6/h2,5H2,1H3
InChIKey: VDHGRVFJBGRHMD-UHFFFAOYSA-N
SMILES: C(Br)C#CCC
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 19-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19887

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

wgk: 3
ridadr: UN 1993 3/PG 3
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: 3
Storage Class: 3 - Flammable liquids
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Chemistry & industry

Applications · 4 items

Uses1-Bromo-2-pentyne acts as a reagent for organic and organometallic compounds. It is also employed in the preparation of stereochemically restricted lactone-type analogs of jasmonic acids, 5-oxa-7-epi-jasmonic acid and 5-oxa-jasmonic acid. Further, it is used to prepare of 4,7-decadienal, 4,7-tridecadienal, 5,8-tetradecadienal and 6,9-dodecadienal synthesis. In addition to this, it plays an important role for the synthesis of 5-ethyl-4-methylene-6-phenyl-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione.

Uses1-Bromo-2-pentyne may be employed for the following syntheses:stereochemically restricted lactone-type analogs of jasmonic acids, 5-oxa-7-epi-jasmonic acid and 5-oxa-jasmonic acid4,7-decadienal, 4,7-tridecadienal, 5,8-tetradecadienal and 6,9-dodecadienal (all-cis)5-ethyl-4-methylene-6-phenyl-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione

Uses1-Bromo-2-pentyne is a brominated alkyne derivative used as a reagent in a wide variety of organic and organometallic compounds.

General Description1-Bromo-2-pentyne is an halogenated hydrocarbon.