1-Butyne, 3-chloro-3-methyl-

HCID 70679
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Basic information

CAS
1111-97-3
Standard SMILES
C#CC(C)(C)Cl
InChIKey
QSILYWCNPOLKPN-UHFFFAOYSA-N
Molecular formula
C5H7Cl
Average molar mass
102.56 g/mol
Monoisotopic mass
102.0236279

Names & identifiers

Preferred name
1-Butyne, 3-chloro-3-methyl-
IUPAC
3-chloro-3-methylbut-1-yne
English name
3-CHLORO-3-METHYL-1-BUTYNE
Molecular formula
C5H7Cl
Molecular weight
102.56

Names & synonyms

3-Chloro-3-methyl-1-butyne1111-97-31-Butyne, 3-chloro-3-methyl-EINECS 214-188-9NSC 16173AI3-25133DTXSID2061488RefChem:75286DTXCID9033210QSILYWCNPOLKPN-UHFFFAOYSA-N3-Chloro-3-methylbut-1-yneMFCD00190221
Show more names
3-chloro-3-methyl-1-butyn3-Methyl-3-chloro-1-butyne3-Chloro-3-methyl-1-butyne,96%3-Chloro-3-methyl-1-butyne, 98%3-Chloro-3-methyl-1-butyne, 95%,
2-chloro-2-methyl-3-butyne3-methyl-3-chlorobutyne2-methyl-2-chloro-3-butyne3-Chloro-3-methyl-but-1-yneNSC161733-Chloro-3-methyl-1-butyne, 97%3-Chlor-3-methylbutin3-chloro-3-methylbutyne

Database identifiers

CAS
1111-97-3
PubChem CID
70679
DTXSID
DTXSID2061488
EC Number
214-188-9
Nikkaji
J217.230E

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
0
Heavy atoms
6

Experimental & physicochemical properties

SpringerMaterials PropertiesFluorescence

Physicochemical properties

Melting point
-61 °C · -61 °C (lit.)
Boiling point
73 · 73-75 °C (lit.)
Density
0.913 g/mL · 0.913 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.418(lit.)
Flash point
40 °F · 40 °F
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (98.6%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 71 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 2 (98.6%)

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
ridadr
UN 1993 3/PG 2
hs_code
29032990
risk_code
11-20/21/22

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1-Butyne, 3-chloro-3-methyl-: ACTIVE
Applications · 2 items

Uses3-Chloro-3-methyl-1-butyne was used in preparation of:series of benzo[b]pyrano[2,3-i]xanthen-6-ones and benzo[b]pyrano[3,2-h]xanthen-7-ones6-hydroxy-3,3-dimethyl-3H,7H-benzo[a]pyrano[3,2-h]xanthen-7-one5-hydroxy-2,2-dimethyl-2H,6H-benzo[a]pyrano[2,3-i]xanthen-6-one3,3-dimethyl-3Hbenzofuro[3,2-f][1]-benzopyran

Uses3-Chloro-3-methyl-1-butyne is a propargyl chloride used to alkylate methanol, ethanol, ammonia and amines to the corresponding propargylic ether and amines.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
常州帝通化工有限公司+86-0519-88298848 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

114 records
New reaction record

Compound notes

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