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27176-87-0

Basic Information
CAS No.: 27176-87-0
Name: Dodecyl benzene sulfonic acid
Molecular Structure:
Molecular Structure of 27176-87-0 (Dodecyl benzene sulfonic acid)
Formula: C18H30O3S
Molecular Weight: 326.49
Synonyms: A 40S;ABS100;Ambicat LE 4476;B 121 (surfactant);Bio-Soft S 100;Bio-Soft S101;Biosoft S 126;Calsoft LAS 99;Cat 6000;Catalyst 600;Catalyst 6000;Cycat 600;Dobanic acid;E 7256;Elfan WA Sulphonic Acid;LAS 99;Linear Alkyl Benzene Sulfonic Acid;
EINECS: 248-289-4
Density: 1.06g/mLat 20°C(lit.)
Melting Point: 10°C
Boiling Point: 82°C
Flash Point: 85°F
Solubility:
Appearance: Brown liquid
Hazard Symbols: R10:; R22:; R34:;
Risk Codes:  C:Corrosive;
">  C:Corrosive;
Safety: 26-36/37/39-45-16
Transport Information:
PSA: 62.75000
LogP: 6.47750
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Specification

The Dodecyl benzene sulfonic acid, with the CAS registry number 27176-87-0, is also known as Laurylbenzenesulfonic acid. It belongs to the product categories of Organic Conductors and Photovoltaics: OFET and OPV Materials;Polymer Additives.This chemical's molecular formula is C18H30O3S and molecular weight is 326.49.Its EINECS number is 248-289-4. What's more,Its systematic name is Dodecyl benzene sulfonic acid.It is  a colorless liquid,Stable,Hygroscopic,Incompatible with bases,oxidizing agents,metals,and is soluble in water alcohols, glycol ethers, glycols, esters, ketones, aromatic and aliphatic hydrocarbons.The Dodecyl benzene sulfonic acid is corrosive. When heated to decomposition or on contact with strong acids produces highly toxic fumes of oxides of sulfur. The toxicity and hazards of individual alkylbenzene sulfonic acids must be assessed individually.

Physical properties about Dodecyl benzene sulfonic acid are: 
(1)ACD/LogP: 6.534; (2)# of Rule of 5 Violations:1; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 3.03; (5)ACD/BCF (pH 5.5): 17.29; (6)ACD/BCF (pH 7.4): 17.23; (7)ACD/KOC (pH 5.5): 27.12; (8)ACD/KOC (pH 7.4): 27.02; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Index of Refraction: 1.51; (13)Molar Refractivity: 92.667 cm3; (14)Molar Volume: 310.095 cm3; (15)Polarizability: 36.736 10-24cm3; (16)Surface Tension: 39.9010009765625 dyne/cm; (17)Density: 1.053 g/cm3;

Uses of Dodecyl benzene sulfonic acid:
The Dodecyl benzene sulfonic acid is corrosive to metals and tissue. It is used to make detergents.And it is used in thin-layer chromatography to detect amino acids and dipeptides; Also used in cleaning baths, pickling baths, and detergent manufacturing.

When you are using Dodecyl benzene sulfonic acid, please be cautious about it as the following:
The Dodecyl benzene sulfonic acid is hamfull to the health.Its  technical grade is corrosive and may cause irreversible damage to eyes and skin. It is trritation of the mouth, esophagus and stomach. Then it cause diarrhea, intestinal distention and occasional vomiting. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).So when you use theDodecyl benzene sulfonic acid,wear suitable protective clothing, gloves and eye/face protection.In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.And it is flammable,so
keep away from sources of ignition-No smoking.

You can still convert the following datas into molecular structure:
(1)SMILES:O=S(=O)(O)c1ccc(cc1)CCCCCCCCCCCC;
(2)Std. InChI:InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21);
(3)Std. InChIKey:KWXICGTUELOLSQ-UHFFFAOYSA-N;

The toxicity data of Dodecyl benzene sulfonic acid is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 650mg/kg (650mg/kg)   Archives of Toxicology. Vol. 32, Pg. 245, 1974.