CAS RN: 10340-91-7
Benzyl Isocyanide
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTB2185
- Purity/Analytical Methods: >96.0%(GC)
10340-91-7 / isocyanomethylbenzene
Benzyl isocyanide | (isocyanomethyl)benzene | Benzyl isonitrile
Basic Information
CAS
10340-91-7
Multi CAS
Yes
Molecular Formula
C8H7N
Molecular Weight
117.150000
Exact Mass
117.057849
SMILES
[C-]#[N+]CC1=CC=CC=C1
InChI
InChI=1S/C8H7N/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2
InChIKey
RIWNFZUWWRVGEU-UHFFFAOYSA-N
Synonyms
Benzyl isocyanide
(isocyanomethyl)benzene
Benzyl isonitrile
EINECS 233-738-9
UEU57DSL26
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
36.75
TPSA
4.36
LogP / Solubility
WLOGP
2.11
MLOGP
1.84
XLogP3
1.6
Consensus LogP
1.85
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-1.94
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
