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| CAS No.: | 139-07-1 |
|---|---|
| Name: | 1227 |
| Molecular Structure: | |
|
|
|
| Formula: | C21H38ClN |
| Molecular Weight: | 339.992 |
| Synonyms: | Dodecyl dimethyl benzyl ammonium chloride;Benzenemethanaminium,N-dodecyl-N,N-dimethyl-, chloride (9CI);Benzyldodecyldimethylammonium chloride(6CI);Benzododecinium chloride;Benzyldimethyllaurylammonium chloride;Catigene OM;Catinal CB 50;Catiolite BC 50;Cationic1227;Cequartyl A;Croda N-Dodecyl;DYK 1125;Dehyquart LDB;N-Dodecyl-N,N-dimethyl-N-benzylammonium chloride;N-Dodecyl-N,N-dimethylbenzenemethanaminium chloride; |
| EINECS: | 205-351-5 |
| Density: | 1.03[at 20℃] |
| Melting Point: | ~60 °C |
| Boiling Point: | 162.7℃[at 101 325 Pa] |
| Solubility: | 2g/L at 20℃ |
| Appearance: | Pale yellow transparent liquid |
| Hazard Symbols: |
 C, N
|
| Risk Codes: | 21/22-34-50-50/53 |
| Safety: | 36/37/39-45-61-60-26 |
| Transport Information: | UN 3261 8/PG 3 |
| PSA: | 0.00000 |
| LogP: | 3.18790 |
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| Conditions | Yield |
|---|---|
| In acetone at 40℃; for 3h; Temperature; Solvent; Large scale; | 92.5% |
| In acetone at 50℃; for 5h; Temperature; Autoclave; Large scale; | 91.5% |
| In water at 60 - 65℃; for 0.3h; | 80% |
| Conditions | Yield |
|---|---|
| In ethanol at 80℃; for 28h; | 35.3% |
| In ethanol at 80℃; for 28h; | 35.3% |
| With ethanol |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: zinc chloride, hydrogen chloride / 13 h / 140 °C 2: H2O / 16 h / 140 - 150 °C 3: H2O / 4 h / 60 - 65 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: H2O / 16 h / 140 - 150 °C 2: H2O / 4 h / 60 - 65 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: ethanol 2: H2O View Scheme |
- 112-18-5
N,N-dimethylaminododecane
- 112-75-4
N,N-dimethyl-n-tetradecylamine
- 100-44-7
benzyl chloride
A
- 139-07-1
zephirol
B
- 139-08-2
benzyldimethyltetradecylammonium chloride
| Conditions | Yield |
|---|---|
| at 40 - 90℃; for 25h; | |
| Stage #1: N,N-dimethylaminododecane; N,N-dimethyl-n-tetradecylamine; benzyl chloride In water at 40 - 80℃; Stage #2: at 80 - 90℃; for 2.5h; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium hydroxide / water; benzene / 20 h / 20 - 25 °C / 760.05 Torr 2: water / 0.3 h / 60 - 65 °C View Scheme | |
| Multi-step reaction with 2 steps 1: water; benzene / 20 h / 20 - 25 °C 2: water / 0.3 h / 60 - 65 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: pyridine; phosphorus tribromide / 2 h / -10 - 25 °C 2: water; benzene / 20 h / 20 - 25 °C 3: water / 0.3 h / 60 - 65 °C View Scheme | |
| Multi-step reaction with 3 steps 1: pyridine; phosphorus tribromide / 2 h / -10 - 25 °C 2: sodium hydroxide / water; benzene / 20 h / 20 - 25 °C / 760.05 Torr 3: water / 0.3 h / 60 - 65 °C View Scheme |
- 139-07-1
zephirol
- 84864-61-9
rac-Potassium mandelate
- 1287759-37-8
benzyldimethyldodecylammonium mandelate
| Conditions | Yield |
|---|---|
| In water at 60℃; for 6h; | 99% |
- 139-07-1
zephirol
- 65180-40-7
N,N-Dimethyl-N-sulfobenzyl-N-dodecylammonium
| Conditions | Yield |
|---|---|
| With chlorosulfonic acid at 50℃; under 1500.15 Torr; for 14h; Temperature; Large scale; | 98.74% |
| With sulfur trioxide In 1,2-dichloro-ethane at 40 - 55℃; for 3h; Temperature; Large scale; | 98.22% |
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Chemistry
Molecular Structure of Dodecyldimethylbenzylammonium chloride (CAS NO.139-07-1):
IUPAC Name: benzyl-dodecyl-dimethylazanium chloride
CAS Number: 139-07-1
Molecular Formula: C21H38ClN
Molecular Weight: 339.99
ACD/LogP: 1.69
of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 1.69
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 5.5): 11.37
ACD/BCF (pH 7.4): 11.37
ACD/KOC (pH 5.5): 198.29
ACD/KOC (pH 7.4): 198.29
H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 13
Polar Surface Area: 0Å2
EINECS: 205-351-5
Melting Point: 60°C
Appearance: White Powder
liansport Information: OTH
Product Categories: Organics; Biocide; Water Ttreatment Chemicals
InChI
InChI=1/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
Smiles
c1(C[N+](CCCCCCCCCCCC)(C)C)ccccc1.[ClH-]
Toxicity Data With Reference
| 1. | skn-rbt 1 mg/24H | OYYAA2 Oyo Yakuri. Pharmacometrics. 6 (1972),329. | ||
| 2. | eye-rbt 1 mg | OYYAA2 Oyo Yakuri. Pharmacometrics. 6 (1972),329. | ||
| 3. | orl-rat LD50:400 mg/kg | 85JCAE Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.: Avicenum,1986,490. | ||
| 4. | ipr-rat LD50:100 mg/kg | 85JCAE Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.: Avicenum,1986,490. |
Safety Profile
Poison by ingestion and intraperitoneal routes. A skin and eye irritant. When heated to decomposition it emits very toxic fumes of NOx, NH3, and Cl−.
Safety Information of Dodecyldimethylbenzylammonium chloride (CAS NO.139-07-1):
Hazard Codes: 
C,
N
Risk Statements: 21/22-34-50-50/53
R21/22:Harmful in contact with skin and if swallowed.
R34:Causes burns.
R50:Very toxic to aquatic organisms.
R50/53:Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 36/37/39-45-61-60-26
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
S60:This material and its container must be disposed of as hazardous waste.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: UN 3261 8/PG 3
WGK Germany: 2
RTECS: BO6821500
F: 3-10
Specification
Dodecyldimethylbenzylammonium chloride , with CAS number of 139-07-1, can be called N-Benzyl-N-dodecyl-N,N-dimethylammonium chloride ; N-Dodecyl-N,N-dimethylbenzenemethanaminium chloride ; Lauryldimethylbenzylammonium chloride ; Lauryl benzalkonium chloride ; Dodecyldimethylbenzylammonium chloride ; Dodecylbenzyldimethylammonium chloride ; Dehyquart LDB ; Benzenemethanaminium,N-dodecyl-N,N-dimethyl-, chloride (9CI) ; Dodecyl dimethyl benzyl ammonium chloride . Dodecyldimethylbenzylammonium chloride (CAS NO.139-07-1) can be used for acrylic leveling agent, dyeing and printing fabrics slow dye, oil wells fungicides, cooling water system sterilization algicide, disinfectants, medical equipment, etc.