CAS RN: 591-35-5
3,5-Dichlorophenol
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: SSC-167491
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: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
591-35-5 / 3,5-dichlorophenol
Basic Information
CAS
591-35-5
Multi CAS
No
Molecular Formula
C6H4CL2O
Molecular Weight
163.000000
Exact Mass
161.963920
InChI
InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
InChIKey
VPOMSPZBQMDLTM-UHFFFAOYSA-N
Physical Properties
Melting Point
154 °F (NTP, 1992)
68 °C
Boiling Point
451 °F at 760 mmHg (NTP, 1992)
233 °C
at 100.9kPa: 233 °C
Density
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.0
Physical Description
Prisms (from petroleum ether) or pink crystals. (NTP, 1992)
Colorless solid; [ICSC] Yellowish solid;
COLOURLESS CRYSTALS WITH CHARACTERISTIC ODOUR.
Appearance
Prisms from petroleum ether
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.13
TPSA
20.23
LogP / Solubility
WLOGP
2.7
MLOGP
2.37
XLogP3
3.6
Consensus LogP
2.89
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
