[email protected]
CAS 858006-31-2 1,3-Dibromo-2-(chloromethyl)benzene molecular structure lightbox
CAS RN: 858006-31-2

1,3-Dibromo-2-(chloromethyl)benzene

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250916 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
GET A QUOTE

858006-31-2 / 1,3-dibromo-2-(chloromethyl)benzene

1,3-dibromo-2-(chloromethyl)benzene | SCHEMBL1241666 | MFCD00234260

Standard CAS: 858006-31-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
858006-31-2
Multi CAS
No
Molecular Formula
C7H5BR2CL
Molecular Weight
284.370000
Exact Mass
283.842600
SMILES
C1=CC(=C(C(=C1)Br)CCl)Br
InChI
InChI=1S/C7H5Br2Cl/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,4H2
InChIKey
ZQXXGYGHMXZRRY-UHFFFAOYSA-N
Synonyms
1,3-dibromo-2-(chloromethyl)benzene SCHEMBL1241666 MFCD00234260 DB-421141 H27500

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
Molar refractivity
51.4
TPSA
0.0000

LogP / Solubility

WLOGP
3.95
MLOGP
3.49
XLogP3
3.7
Consensus LogP
3.71
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly 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)
-1.65

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Customers Also Viewed

Get In Touch

Contact Us