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1,4-Cyclohexanediol

1,4-Cyclohexanediol structure

CAS No:
556-48-9
Formula:
C6H12O2
Chemical Name:
1,4-Cyclohexanediol
Synonyms:
1,4-Cyclohexanediol;Quinitol;1,4-Dihydroxycyclohexane;NSC 5651
Categories:
Pharmaceutical Intermediates > Antimigraine Agents

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Description

white to off-white crystalline powder

1,4-Cyclohexanediol Basic Attributes

Molecular Weight：

116.16

Exact Mass：

116.16

EC Number：

213-240-8

NSC Number：

5730|5651

HScode：

29061900

Characteristics

PSA：

40.5

XLogP3：

0.2

Appearance：

White Powder

Density：

1.2±0.1 g/cm3

Melting Point：

95 °C

Boiling Point：

247-248 °C

Flash Point：

65.6±0.0 °C

Refractive Index：

1.527

Water Solubility：

It is highly soluble 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.

Safety Information

Packing level：

III

Hazard category：

4.1

Transport codes：

UN 1325

wgk germany：

hazard class code：

22-37/38

safety instructions：

S24/25

Marks：

Xi: Irritant;

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H302-H319-H335

RIDADR：

UN 1325

GHS Classification：

|Warning|H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P304+P340, P305+P351+P338, P312, P330, P337+P313, P403+P233, P405, and P501|Aggregated GHS information provided by 40 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

(cis)-isomer of 1,4-cyclohexanediol

1,4-Cyclohexanediol Use and Manufacturing

Uses

1,4-cyclohexanediol be used in the production of polyester fibers and organic intermediates etc.

Manufacturing Info：

1,4-Cyclohexanediol, trans-: ACTIVE|1,4-Cyclohexanediol, cis-: ACTIVE

Computed Properties

Molecular Weight:116.16
XLogP3:0.2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Exact Mass:116.083729621
Monoisotopic Mass:116.083729621
Topological Polar Surface Area:40.5
Heavy Atom Count:8
Complexity:54.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

13482-22-9

13482-22-9

1165952-91-9

40391-19-3

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