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2-Phenyldodecane-p-sulfonate

HCID 16649
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Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
18777-53-2
Standard SMILES
CCCCCCCCCCC(C)c1ccc(S(=O)(=O)O)cc1
InChIKey
CJTZDYDOPZRFTF-UHFFFAOYSA-N
Molecular formula
C18H30O3S
Average molar mass
326.5 g/mol
Monoisotopic mass
326.19156599

Overview

Phenylsulphonic acid appears as fine whitish needles. Solid form may severely irritate skin and eyes. Used to make other chemicals.

Names & identifiers

Preferred name
2-Phenyldodecane-p-sulfonate
IUPAC
4-dodecan-2-ylbenzenesulfonic acid

Names & synonyms

C12-2-phenyl-las2-Phenyldodecane-p-sulfonateBenzenesulfonic acid, 4-(1-methylundecyl)-N6X0RZ7OJUUNII-N6X0RZ7OJU18777-53-24-(1-Methylundecyl)benzenesulfonic acidBenzenesulfonic acid, p-(1-methylundecyl)-DTXSID40274021RefChem:89068DTXSID3020041DTXCID30196501
Show more names
42615-29-24-(dodecan-2-yl)benzene-1-sulfonic acid2-(p-sulphophenyl) dodecaneLinear alkyl benzenesulphonateSCHEMBL4863438NS00006760

Database identifiers

CAS
18777-53-2、42615-29-2
PubChem CID
16649
DTXSID
DTXSID40274021
UNII
N6X0RZ7OJU
EC Number
610-046-9
Nikkaji
J490.283A

Properties

Computed structural properties

XLogP
6.7
Topological polar surface area
62.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
11
Heavy atoms
22
Formal charge
0
Complexity
364

Experimental & physicochemical properties

Physical DescriptionPhenylsulphonic acid appears as fine whitish needles. Solid form may severely irritate skin and eyes. Used to make other chemicals.

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 108 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzenesulfonic acid, alkyl derivs.: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
DOT LabelCorrosive
Fire HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Reactive GroupAcids, Strong Oxidizing
Reactivity AlertsKnown Catalytic Activity
Reactivity Profile · 1 item

Oxidizing acids are generally soluble in water with the release of hydrogen ions. The resulting solutions have pH's of less than 7.0. Materials in this group react with chemical bases (for example: amines and inorganic hydroxides) to form salts. These neutralization reactions occur as the base accepts hydrogen ions that the acid donates. Neutralizations can generate dangerously large amounts of heat in small spaces. The dissolution of acids in water or the dilution of their concentrated solutions with water may generate significant heat. The addition of water acids often generates sufficient heat in the small region of mixing to boil some of the water explosively. The resulting "bumping" spatters acid widely. These materials have significant ability as oxidizing agents. but that ability varies (for example, from high for nitric acid to low for sulfuric acid and most sulfonic acids). They can react with active metals, including iron and aluminum, and also many less active metals, to dissolve the metal and liberate hydrogen and/or toxic gases. Like other acids, materials in this group can initiate polymerization in certain classes of organic compounds. Their reactions with cyanide salts and compounds release gaseous hydrogen cyanide. Flammable and/or toxic gases are also often generated by their reactions with dithiocarbamates, isocyanates, mercaptans, nitrides, nitriles, sulfides, and weak or strong reducing agents. Additional gas-generating reactions occur with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), and even carbonates: the carbon dioxide gas from the last is nontoxic but the heat and spattering from the reaction can be troublesome. May often catalyze chemical reactions.

Air and Water ReactionsSoluble in water. Mixes with water to form a corrosive solution.
Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety & protection

Fire FightingExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
First AidExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Nonfire Spill ResponseExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:

Chemistry & industry

Uses & manufacturing

Household ProductsInformation on 71 consumer products that contain Alkyl benzene sulfonate in the following categories is provided:

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Compound notes

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