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CAS 1073-68-3 1-(CHLOROMETHYL)-4-METHYLCYCLOHEXANE molecular structure lightbox
CAS RN: 1073-68-3

1-(CHLOROMETHYL)-4-METHYLCYCLOHEXANE

  • Product code: SSC-008843
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1073-68-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1073-68-3 / 1-(chloromethyl)-4-methylcyclohexane

1-(Chloromethyl)-4-methylcyclohexane | RefChem:74657 | 852-338-0

Standard CAS: 1073-68-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1073-68-3
Multi CAS
No
Molecular Formula
C8H15Cl
Molecular Weight
146.660000
Exact Mass
146.086228
SMILES
CC1CCC(CC1)CCl
InChI
InChI=1S/C8H15Cl/c1-7-2-4-8(6-9)5-3-7/h7-8H,2-6H2,1H3
InChIKey
UURNLXIWBYIBFP-UHFFFAOYSA-N
Synonyms
1-(Chloromethyl)-4-methylcyclohexane RefChem:74657 852-338-0 MFCD16657516 SCHEMBL11494511

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
Molar refractivity
41.84
TPSA
0.0000

LogP / Solubility

WLOGP
3.05
MLOGP
2.68
XLogP3
3.4
Consensus LogP
3.04
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

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