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CAS 13007-92-6 Chromium hexacarbonyl molecular structure lightbox
CAS RN: 13007-92-6

Chromium hexacarbonyl

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  • Product code: starshine_CAS13007-92-6
  • Purity/Analytical Methods: >99.0%
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13007-92-6 / carbon monoxide;chromium

Standard CAS: 13007-92-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13007-92-6
Multi CAS
No
Molecular Formula
C6CrO6
Molecular Weight
220.060000
Exact Mass
219.909992
SMILES
[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChI
InChI=1S/6CO.Cr/c6*1-2;
InChIKey
KOTQLLUQLXWWDK-UHFFFAOYSA-N

Physical Properties

Melting Point
230 °F (decomposes) (NTP, 1992)
Boiling Point
410 °F at 760 mmHg (violent decomposition) (NTP, 1992)
Density
1.77 at 64 °F (NTP, 1992) - Denser than water; will sink
Physical Description
Chromium carbonyl appears as white crystalline or granular solid. Sublimes at room temperature. Burns with a luminous flame. (NTP, 1992) White solid; Sublimes at room temperature; [CAMEO] Insoluble in water; Danger of explosion if heated
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should protect this material from exposure to light, and store it in an explosion proof refrigerator. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
13
H-bond acceptors
6
Molar refractivity
23.58
TPSA
119.4

LogP / Solubility

WLOGP
-0.23
MLOGP
-0.2
XLogP3
-0.23
Consensus LogP
-0.22
Log S (ESOL)
-1.06
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.9
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (98.7%): Toxic if swallowed [Danger Acute toxicity, oral] H317 (71.3%): May cause an allergic skin reaction [Warning Sensitization, Skin] H350i (70%): May cause cancer by inhalation [Danger Carcinogenicity] H400 (71.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (71.3%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P261, P264, P270, P272, P273, P280, P301+P316, P302+P352, P318, P321, P330, P333+P317, P362+P364, P391, P405, and P501

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