1,4-Dichloro-2-butyne

HCID 13182
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Basic information

CAS
821-10-3
Standard SMILES
ClCC#CCCl
InChIKey
RCHDLEVSZBOHOS-UHFFFAOYSA-N
Molecular formula
C4H4Cl2
Average molar mass
122.98 g/mol
Monoisotopic mass
121.9690055

Names & identifiers

Preferred name
1,4-Dichloro-2-butyne
IUPAC
1,4-dichlorobut-2-yne
English name
1,4-Dichloro-2-butyne
Molecular formula
C4H4Cl2
Molecular weight
122.98

Names & synonyms

1,4-DICHLORO-2-BUTYNE821-10-32-Butyne, 1,4-dichloro-EINECS 212-474-8NSC 30603BRN 0635740AI3-269304-01-00-00973 (Beilstein Handbook Reference)DTXSID00611651,4Dichlorobutyne1,4Dichlorobut2yne2Butyne, 1,4dichloro
Show more names
DK925DKSI002DKFELEX0248Dichlorobutyne1,4-Dichlorbut-2-in1,4-dichloro-2-butyn1,4-dichloro-1-butyne1,4-dichlorobut-1-yne
RefChem:73228DTXCID0048264RCHDLEVSZBOHOS-UHFFFAOYSA-N1,4-Dichlorobut-2-yne1,4-DichlorobutyneC4H4Cl2MFCD000009811,4-dichloro-but-2-yne

Database identifiers

CAS
821-10-3
PubChem CID
13182
DTXSID
DTXSID0061165
UNII
9QW8CV4W9J
EC Number
212-474-8
Nikkaji
J2.114H

Properties

Computed structural properties

XLogP
2
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
0
Heavy atoms
6

Experimental & physicochemical properties

Vapor Pressure1.86 [mmHg]
Physical DescriptionColorless or pale yellow liquid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point
162 · 162-165 °C
Boiling point
165 · 165-168 °C (lit.)
Density
1.258 g/mL · 1.258 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.505(lit.)
Flash point
320 °F · 320 °F
storage temp.
Keep in dark place,Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information1,4-Dichloro-2-butyne: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Causes lachrymation; [Alfa Aesar MSDS] See Dichloroacetylene.
Hazard Classes and Categories · 2 items

Acute Tox. 3 (11.1%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (95.6%)

Acute toxicity (Oral) - Category 3

Toxicology

Adverse EffectsLacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.

Regulatory information

Regulatory Information1,4-Dichloro-2-butyne: Does not have an individual approval but may be used under an appropriate group standard

Safety data

F
8-10
PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
rtecs
ER9600000
ridadr
UN 2810

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2-Butyne, 1,4-dichloro-: ACTIVE

Applications

Uses1,4-Dichloro-2-butyne used in the synthesis of 1,4-disubstituted 1,2,3-triazoles. Also, it is used in the approach of the 20S-camptothecin family of antitumor agents.

Preparation methods · 1 item

Preparation1,4-Dichloro-2-butyne could be conveniently prepared by treating 1,4-butynediol with Thionyl Chloride. However, as a precautionary measure, the medium is diluted with CH2Cl2 and cooled to 30°C before adding thionyl chloride to avoid hazards associated with the exothermicity of the reaction.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海策嵘生物科技有限公司[email protected]

Related reactions

46 records
New reaction record

Compound notes

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