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CAS 13471-68-6 2-METHYL-5-NITROPHENYL ISOCYANATE molecular structure lightbox
CAS RN: 13471-68-6

2-METHYL-5-NITROPHENYL ISOCYANATE

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Batchno.20260411 1g In stock Inquiry
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  • Product code: starshine_CAS13471-68-6
  • Purity/Analytical Methods: >99.0%
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13471-68-6 / 2-isocyanato-1-methyl-4-nitrobenzene

Standard CAS: 13471-68-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13471-68-6
Multi CAS
No
Molecular Formula
C8H6N2O3
Molecular Weight
178.140000
Exact Mass
178.037842
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])N=C=O
InChI
InChI=1S/C8H6N2O3/c1-6-2-3-7(10(12)13)4-8(6)9-5-11/h2-4H,1H3
InChIKey
PQFOUIMVTGBFRN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
45.61
TPSA
72.57

LogP / Solubility

WLOGP
1.87
MLOGP
1.64
XLogP3
3.4
Consensus LogP
2.3
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-2.48

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 Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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