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.
477 °F at 760 mmHg (decomposition) (NTP, 1992)
149 °C at 2 mm Hg
Boiling point: 246 °C with decomposition
Density
1.18 at 86 °F (NTP, 1992) - Denser than water; will sink
1.180 at 30 °C
1.18 g/cm³
Physical Description
Isopropyl-n-(3-chlorophenyl)carbamate is a brown chunky solid. (NTP, 1992)
Colorless to light tan solid; [HSDB] Commercial product is a liquid; [Merck Index] Slightly beige solid;
COLOURLESS-TO-BROWN CRYSTALS.
Appearance
Colorless solid
Light-tan powder
Light brown crystalline solid
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.69
TPSA
38.33
LogP / Solubility
WLOGP
3.3
MLOGP
2.9
XLogP3
3.5
Consensus LogP
3.23
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Health Hazard
Environmental Hazard
Irritant
Signal
Warning
Danger
GHS Hazard Statements
H351: Suspected of causing cancer [Warning Carcinogenicity]
H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
H351 (98.6%): Suspected of causing cancer [Warning Carcinogenicity]
H373 (98.6%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]