CAS 6938-66-5 1-Bromodocosane (HCID 81355)

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Basic information

CAS: 6938-66-5
Standard SMILES: CCCCCCCCCCCCCCCCCCCCCCBr
InChIKey: QYOXLKAKUAASNA-UHFFFAOYSA-N
Molecular formula: C22H45Br
Average molar mass: 389.5 g/mol
Monoisotopic mass: 388.27046354

Names & identifiers

Preferred name: 1-Bromodocosane
IUPAC: 1-bromodocosane
English name: 1-BROMODOCOSANE
Molecular formula: C22H45Br
Molecular weight: 389.5

Names & synonyms

1-BromodocosaneDocosane, 1-bromo-Behenyl bromideDocosyl bromiden-Docosyl bromideEINECS 230-069-4DTXSID3064510NSC 53991RefChem:75158DTXCID4046494230-069-4QYOXLKAKUAASNA-UHFFFAOYSA-N

Show more names

1-Bromdocosan1-bromo-docosandocosane,1-bromo-1-bromodidodecane

6938-66-5C22H45BrdocosylbromideMFCD00013543bromodocosaneNSC53991NSC-53991SY051880

Database identifiers

CAS: 6938-66-5
PubChem CID: 81355
DTXSID: DTXSID3064510
EC Number: 230-069-4
Nikkaji: J208.045A

Properties

Computed structural properties

XLogP: 12.5
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 20
Heavy atoms: 23
Formal charge: 0
Complexity: 190

Physicochemical properties

Melting point: 44 · 44-46 °C(lit.)
Boiling point: 225 °C0.6 · 225 °C0.6 mm Hg(lit.)
Density: 0.9977 · 0.9977 (rough estimate)
refractive index: 1.4821 · 1.4821 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: White to Off-White
Stability: Stable. Incompatible with strong oxidizing agents.
InChI: InChI=1S/C22H45Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-22H2,1H3
InChIKey: QYOXLKAKUAASNA-UHFFFAOYSA-N
SMILES: C(Br)CCCCCCCCCCCCCCCCCCCCC
CAS DataBase Reference: 6938 · 6938-66-5(CAS DataBase Reference)
EPA Substance Registry System

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
tsca: TSCA listed
hs_code: 2903.39.2050
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313