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1,4-Cyclohexanedione

1,4-Cyclohexanedione structure

CAS No:
637-88-7
Formula:
C6H8O2
Chemical Name:
1,4-Cyclohexanedione
Synonyms:
1,4-Cyclohexanedione;Tetrahydroquinone;1,4-Dioxocyclohexane;1,4-Cyclohexadione;NSC 7192;Cyclohexan-1,4-dione
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

tan or yellow crystalline powder

Cyclohexane-1,4-dione is a cyclohexanedione with oxo substituents at positions 1 and 4.

1,4-Cyclohexanedione Basic Attributes

Molecular Weight：

112.128

Exact Mass：

112.13

EC Number：

211-306-0

UNII：

BJS27Z99AM

NSC Number：

7192

DSSTox ID：

DTXSID6060929

HScode：

2914299000

Characteristics

PSA：

34.1

XLogP3：

-0.6

Appearance：

yellow to beige crystalline powder

Density：

0.9165 g/cm³ @ Temp: 20 °C

Melting Point：

78 °C

Boiling Point：

212-213 °C

Flash Point：

82.2±22.4 °C

Refractive Index：

1.474

Storage Conditions：

Refrigerator (+4ºC)

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

S22-S24/25

Marks：

Xi: Irritant;

Stability/Shelf Life：

Stable. Combustible. Incompatible with strong oxidizing agents.

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

1,4-cyclohexanedione

1,4-Cyclohexanedione Use and Manufacturing

Uses

mp 76-79°C

Manufacturing Info：

1,4-Cyclohexanedione: ACTIVE

Computed Properties

Molecular Weight:112.13
XLogP3:-0.6
Hydrogen Bond Acceptor Count:2
Exact Mass:112.052429494
Monoisotopic Mass:112.052429494
Topological Polar Surface Area:34.1
Heavy Atom Count:8
Complexity:98.5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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