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CAS 16331-45-6 4-Ethylbenzoyl chloride molecular structure lightbox
CAS RN: 16331-45-6

4-Ethylbenzoyl chloride

  • Product code: SSC-070963
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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: 5g, 10g, 25g, 100g
  • 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 16331-45-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry
10g >97% 0 Out of Stock Beijing Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry
100g >97% 0 Out of Stock Hong Kong Inquiry

16331-45-6 / 4-ethylbenzoyl chloride

Standard CAS: 16331-45-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16331-45-6
Multi CAS
No
Molecular Formula
C9H9ClO
Molecular Weight
168.620000
Exact Mass
168.034193
SMILES
CCC1=CC=C(C=C1)C(=O)Cl
InChI
InChI=1S/C9H9ClO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
InChIKey
AVTLLLZVYYPGFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46
TPSA
17.07

LogP / Solubility

WLOGP
2.63
MLOGP
2.31
XLogP3
3.9
Consensus LogP
2.95
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-1.88

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 Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (56.1%): Toxic if swallowed [Danger Acute toxicity, oral] H312 (56.1%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (95.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (56.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501

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