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CAS 1111-97-3 3-CHLORO-3-METHYL-1-BUTYNE molecular structure lightbox
CAS RN: 1111-97-3

3-CHLORO-3-METHYL-1-BUTYNE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250831 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: SSC-011979
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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: 25g
  • Available purity: >97%
  • 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 1111-97-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >97% 0 Out of Stock Beijing Inquiry

1111-97-3 / 3-chloro-3-methylbut-1-yne

3-Chloro-3-methyl-1-butyne | 1-Butyne, 3-chloro-3-methyl- | EINECS 214-188-9

Standard CAS: 1111-97-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1111-97-3
Multi CAS
Yes
Molecular Formula
C5H7Cl
Molecular Weight
102.560000
Exact Mass
102.023628
SMILES
CC(C)(C#C)Cl
InChI
InChI=1S/C5H7Cl/c1-4-5(2,3)6/h1H,2-3H3
InChIKey
QSILYWCNPOLKPN-UHFFFAOYSA-N
Synonyms
3-Chloro-3-methyl-1-butyne 1-Butyne, 3-chloro-3-methyl- EINECS 214-188-9 NSC 16173 AI3-25133

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.6
Molar refractivity
28.76
TPSA
0.0000

LogP / Solubility

WLOGP
1.64
MLOGP
1.43
XLogP3
1.5
Consensus LogP
1.52
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
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)
-2.18

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)
Flammable Irritant
Signal
Danger
GHS Hazard Statements
H225 (98.6%): Highly Flammable liquid and vapor [Danger Flammable liquids] H302 (60.6%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (60.6%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (40.8%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (40.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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