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1-Chloropinacolone

1-Chloropinacolone structure

CAS No:
13547-70-1
Formula:
C6H11ClO
Chemical Name:
1-Chloropinacolone
Synonyms:
2-Butanone,1-chloro-3,3-dimethyl-;1-Chloro-3,3-dimethyl-2-butanone;α-Chloropinacolone;Chloromethyl tert-butyl ketone;tert-Butyl chloromethyl ketone;1-Chloropinacolone;α-Chloropinacolin;3,3-Dimethyl-2-oxobutyl chloride;Chloromethyl tert-butyl ketone
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

CLEAR SLIGHTLY YELLOW LIQUID

1-Chloropinacolone Basic Attributes

Molecular Weight：

134.6

Exact Mass：

134.60

EC Number：

236-920-6

UNII：

Z6QD905NNW

DSSTox ID：

DTXSID8027749

HScode：

29147000

Characteristics

PSA：

17.1

XLogP3：

Appearance：

Clear, light yellow liquid.

Density：

1.025 g/mL at 25 °C(lit.)

Melting Point：

120 °C @ Solvent: Isopropanol

Boiling Point：

60.5 °C

Flash Point：

153 °F

Refractive Index：

n 20/D 1.442(lit.)

Water Solubility：

Not miscible in water.

Storage Conditions：

Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Flammables-area.

Vapor Pressure：

1.39mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

UN 2810

wgk germany：

hazard class code：

R22; R24; R26; R36/37/38

safety instructions：

26-36-45-38-36/37/39-28A-36/37-28

RTECS Number：

EL7078000

Marks：

T,T+,Xi

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P210, P260, P264, P270, P271, P280, P284, P301+P310, P302+P352, P304+P340, P305+P351+P338, P310, P312, P314, P320, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P370+P378, P403+P233, P403+P235, P405, P501

Hazard Statements：

H227

GHS Classification：

|Danger|H302 (91.11%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P280, P284, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P320, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H227: Combustible liquid [Warning Flammable liquids]|P210, P260, P264, P270, P271, P280, P284, P301+P310, P302+P352, P304+P340, P305+P351+P338, P310, P312, P314, P320, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501

Drug Information

MeSH Entry Terms：

1-chloro-3,3-dimethyl-2-butanone

1-Chloropinacolone Use and Manufacturing

Manufacturing Info：

2-Butanone, 1-chloro-3,3-dimethyl-: ACTIVE

Computed Properties

Molecular Weight:134.60
XLogP3:2
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:2
Exact Mass:134.0498427
Monoisotopic Mass:134.0498427
Topological Polar Surface Area:17.1
Heavy Atom Count:8
Complexity:91.2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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