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About This Item
Empirical Formula (Hill Notation):
C8H8
CAS Number:
Molecular Weight:
104.15
Flavis number:
1.015
PubChem Substance ID:
UNSPSC Code:
12164502
MDL number:
InChI
1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
SMILES string
C=Cc1ccccc1
InChI key
PPBRXRYQALVLMV-UHFFFAOYSA-N
concentration
20 wt. % in dipropylene glycol
refractive index
n20/D 1.465
density
0.997 g/mL at 20 °C
signalword
Danger
Hazard Classifications
Asp. Tox. 1 - Eye Irrit. 2 - Flam. Liq. 3 - Repr. 2 - Skin Irrit. 2 - STOT RE 1 - STOT SE 3
target_organs
hearing organs, Respiratory system
Storage Class
3 - Flammable liquids
wgk
WGK 2
flash_point_f
104.0 °F - closed cup
flash_point_c
40 °C - closed cup
ppe
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Regulatory Information
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Barry C Kelly et al.
Science (New York, N.Y.), 317(5835), 236-239 (2007-07-14)
Substances that accumulate to hazardous levels in living organisms pose environmental and human-health risks, which governments seek to reduce or eliminate. Regulatory authorities identify bioaccumulative substances as hydrophobic, fat-soluble chemicals having high octanol-water partition coefficients (K(OW))(>/=100,000). Here we show that
Bram Baert et al.
Bioorganic & medicinal chemistry, 15(22), 6943-6955 (2007-09-11)
A set of 116 structurally very diverse compounds, mainly drugs, was characterized by 1630 molecular descriptors. The biological property modelled in this study was the transdermal permeability coefficient logK(p). The main objective was to find a limited set of suitable
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