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CAS 118-79-6 2,4,6-Tribromophenol molecular structure lightbox
CAS RN: 118-79-6

2,4,6-Tribromophenol

  • Product code: SSC-017867
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 500g, 1000g, 25g, 100g
  • Available purity: ≥98%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 118-79-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥98% 5 In Stock Shanghai Inquiry
1000g ≥98% 5 In Stock Shanghai Inquiry
25g ≥98% 4 In Stock Hong Kong Inquiry
100g ≥98% 1 In Stock Shenzhen Inquiry

118-79-6 / 2,4,6-tribromophenol

2,4,6-tribromophenol | Bromol | Bromkal pur 3

Standard CAS: 118-79-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
118-79-6
Multi CAS
Yes
Molecular Formula
C6H3Br3O
Molecular Weight
330.800000
Exact Mass
329.771350
SMILES
C1=C(C=C(C(=C1Br)O)Br)Br
InChI
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
InChIKey
BSWWXRFVMJHFBN-UHFFFAOYSA-N
Synonyms
2,4,6-tribromophenol Bromol Bromkal pur 3 Flammex 3BP Phenol, 2,4,6-tribromo-

Physical Properties

Melting Point
203 to 205 °F (NTP, 1992) 94-96 °C 87 - 89 °C 95.5 °C
Boiling Point
471 °F at 760 mmHg (Sublimes at 540-554 °F at 764 mmHg) (NTP, 1992) 286 °C
Density
2.55 at 68 °F (NTP, 1992) - Denser than water; will sink 2.55 g/cu cm at 20 °C 2.55 g/cm³
Physical Description
Soft, long, white crystals with a bromine odor. (NTP, 1992) Pellets or Large Crystals White solid with an odor of bromine; [Hawley] White to pink solid; [ICSC] Off-white or pink flakes; Solid WHITE-TO-PINK POWDER.
Appearance
Needles from alcohol; prisms from benzene Long crystals Soft, white needles
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.21
TPSA
20.23

LogP / Solubility

WLOGP
3.68
MLOGP
3.25
XLogP3
4.4
Consensus LogP
3.78
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

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)
Irritant Environmental Hazard Health Hazard
Signal
Warning
GHS Hazard Statements
H317 (94.6%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400 (94.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P391, and P501 P273, P391, and P501 P203, P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P308+P316, P318, P319, P321, P330, P333+P317, P337+P317, P362+P364, P405, and P501

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