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CAS 1001-89-4 2-Chloroheptane molecular structure lightbox
CAS RN: 1001-89-4

2-Chloroheptane

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250725 5ml Out of stock 8-10 business days Inquiry
  • Product code: SSC-000430
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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: 5ml
  • 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 1001-89-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5ml ≥95% 0 Out of Stock Beijing Inquiry

1001-89-4 / 2-chloroheptane

2-Chloroheptane | 1001-89-4 | EINECS 213-683-7

Standard CAS: 1001-89-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1001-89-4
Multi CAS
No
Molecular Formula
C7H15Cl
Molecular Weight
134.650000
Exact Mass
134.086228
SMILES
CCCCCC(C)Cl
InChI
InChI=1S/C7H15Cl/c1-3-4-5-6-7(2)8/h7H,3-6H2,1-2H3
InChIKey
PTSLUOSUHFGQHV-UHFFFAOYSA-N
Synonyms
2-Chloroheptane 1001-89-4 EINECS 213-683-7 DTXSID80905206 RefChem:470457

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
4
Molar refractivity
39.46
TPSA
0.0000

LogP / Solubility

WLOGP
3.19
MLOGP
2.8
XLogP3
3.6
Consensus LogP
3.2
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.67
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)
-1.27

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
2

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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