Benzalkonium chloride

C₂₂H₄₀ClNCAS 8001-54-5354.02 g/mol

Open in Covalent MOL file

Quaternary ammonium

Properties

Molecular formula: C₂₂H₄₀ClN
Molar mass: 354.02 g/mol
Exact mass: 353.2849 Da
Water solubility: very soluble
logP: 3.58Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 14

Hazards

Danger

H301 Toxic if swallowed24.5% of notifiers
H302 Harmful if swallowed69.4% of notifiers
H311 Toxic in contact with skin17.8% of notifiers
H312 Harmful in contact with skin71% of notifiers
H314 Causes severe skin burns and eye damage99.4% of notifiers
H318 Causes serious eye damage55.7% of notifiers
H330 Fatal if inhaled11.5% of notifiers
H332 Harmful if inhaled44.6% of notifiers
H400 Very toxic to aquatic life54.8% of notifiers
H410 Very toxic to aquatic life with long lasting effects10.8% of notifiers
H411 Toxic to aquatic life with long lasting effects15.6% of notifiers

Aggregated from 314 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P361+P364, P362+P364, P363, P391, P403+P233, P405, P501

Identifiers

CAS number

8001-54-5

SMILES

CCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]

InChIKey

XIWFQDBQMCDYJT-UHFFFAOYSA-M

InChI

InChI=1S/C22H40N.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22;/h14-16,18-19H,4-13,17,20-21H2,1-3H3;1H/q+1;/p-1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

61 names · show all

Quaternary ammonium compounds, alkylbenzyldimethyl, chlorides
Ammonium compounds, substituted, alkylbenzyldimethyl chlorides
Ammonium salts, alkylbenzyldimethyl, chlorides
Ammonium compounds, substituted, alkylbenzyldimethyl-chlorides
Alkylbenzyldimethylammonium chlorides
Neo germ-i-tol
Quaternium 1
Zephiran chloride
Leda benzalkonium chloride
Romergal CB
Culversan LC 80
Dimanin A
Genamin KDS
Kemamine BAC
Magna M 407
Mefarol
Mycosan
Mycosan S
Osvan
Phagomucor
Quatramine 50
Zephiran
Benzalkon A
Morpan BC 50
Alkyldimethylbenzylammonium chloride
BTC 471
Rhodaquat RP 50
Preventol R 80
BTC
P 3-Triquart AP
Arquad CB 30
Smeik
BTC 2565
Parvosol II RTU
Rodalon
Nika-ekstra M
Erional EL
Major C 100
Rhodaquat RP 80
Cedium
Niccanon 50
Topax DD
Suma bac D 10
Biowash
Torizon
Whisper V
Konrapo
Benzaltex
Pro-san
Biosperse 214N
Surfac BAC 80
BTC 80E
Alkylbenzyldimethylammonium chloride
Preventol RI 50
BKZ
ADBAC
DesNovo
Preventol RI 80
BC 10
BC 10 (fungicide)
Hyamine 3500J

Work with Benzalkonium chloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cetalkonium chloride122-18-9100 % similar Stearalkonium chloride122-19-0100 % similar Benzyldodecyldimethylammonium chloride139-07-1100 % similar Benzyldimethyltetradecylammonium chloride139-08-2100 % similar Benzododecinium bromide7281-04-182 % similar Stearalkonium bentonite130501-87-067 % similar Benzyltributylammonium chloride23616-79-761 % similar Dimethyldioctadecylammonium chloride107-64-259 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia