CAS 3344-77-2 12-Bromo-1-dodecanol (HCID 137895)

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Basic information

CAS: 3344-77-2
Standard SMILES: OCCCCCCCCCCCCBr
InChIKey: ASIDMJNTHJYVQJ-UHFFFAOYSA-N
Molecular formula: C12H25BrO
Average molar mass: 265.23 g/mol
Monoisotopic mass: 264.10887752

Names & identifiers

Preferred name: 12-Bromo-1-dodecanol
IUPAC: 12-bromododecan-1-ol
English name: 12-Bromo-1-dodecanol
Molecular formula: C12H25BrO
Molecular weight: 265.23

Names & synonyms

12-Bromo-1-dodecanol3344-77-2DTXSID1049273UNII-L7CYF0086VL7CYF0086VDTXCID6029129RefChem:78140ASIDMJNTHJYVQJ-UHFFFAOYSA-N12-bromododecan-1-ol12-bromododecanol12-Bromo-dodecan-1-olBROMO-DODECANOL

Show more names

12-Bromododecane-1-ol12-bromo-1-dodecaneol12-Bromododecyl alcohol12-Bromo-1-dodecanol 99%12-Bromo-1-dodecanol >12-BROMO-1-DODECANOL 98+%

1-Dodecanol, 12-bromo-MFCD000047541n8v12-hydroxy-1-bromododecaneTox21_2028221-bromo-12-dodecanolAS-10236B1731

Database identifiers

CAS: 3344-77-2
PubChem CID: 137895
DTXSID: DTXSID1049273
ChEMBL: CHEMBL1231267
UNII: L7CYF0086V
EC Number: 962-500-3
Nikkaji: J236.393C

Properties

Computed structural properties

XLogP: 5.5
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 11
Heavy atoms: 14
Formal charge: 0
Complexity: 96.3

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point: 34 · 34-36 °C (lit.)
Boiling point: 155 °C/4 · 155 °C/4 mmHg (lit.)
Density: 1.1771 · 1.1771 (rough estimate)
refractive index: 1.513 · 1.5130 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform, Methanol (Slightly)
form: Solid
pka: 15.2 · 15.20±0.10(Predicted)
color: Off-White to Pale Yellow
BRN: 1742764 · 1742764
InChI: InChI=1S/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2
InChIKey: ASIDMJNTHJYVQJ-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.