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CAS 1194-64-5 2-CHLORO-6-METHYLBENZALDEHYDE molecular structure lightbox
CAS RN: 1194-64-5

2-CHLORO-6-METHYLBENZALDEHYDE

  • Product code: SSC-019942
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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, 5g, 10g, 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 1194-64-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry
10g ＞97% 0 Out of Stock Hong Kong Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

1194-64-5 / 2-chloro-6-methylbenzaldehyde

2-Chloro-6-methylbenzaldehyde | DTXSID70499407 | RefChem:469695

Standard CAS: 1194-64-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1194-64-5
Multi CAS
No
Molecular Formula
C8H7ClO
Molecular Weight
154.590000
Exact Mass
154.018543
SMILES
CC1=C(C(=CC=C1)Cl)C=O
InChI
InChI=1S/C8H7ClO/c1-6-3-2-4-8(9)7(6)5-10/h2-5H,1H3
InChIKey
CCYFXIJPJFSTSU-UHFFFAOYSA-N
Synonyms
2-Chloro-6-methylbenzaldehyde DTXSID70499407 RefChem:469695 DTXCID90450217 624-482-2

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.58
TPSA
17.07

LogP / Solubility

WLOGP
2.46
MLOGP
2.16
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately 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)
-1.92

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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