1-Bromopentadecane

HCID 12394

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Basic information

CAS: 629-72-1
Standard SMILES: CCCCCCCCCCCCCCCBr
InChIKey: JKOTZBXSNOGCIF-UHFFFAOYSA-N
Molecular formula: C15H31Br
Average molar mass: 291.31 g/mol
Monoisotopic mass: 290.16091309

Names & identifiers

Preferred name: 1-Bromopentadecane
IUPAC: 1-bromopentadecane
English name: 1-Bromopentadecane
Molecular formula: C15H31Br
Molecular weight: 291.31

Names & synonyms

1-BROMOPENTADECANEPentadecyl bromidePentadecane, 1-bromo-DTXSID8049339n-Pentadecyl bromideEINECS 211-104-2NSC 133440DTXCID2029296RefChem:75176211-104-2JKOTZBXSNOGCIF-UHFFFAOYSA-N629-72-1

Show more names

1-bromo-pentadecanPentadecane bromidepentadecane,1-bromo-1-bromodecapentalkane1-Bromopentadecane >1-Bromopentadecane,98%1-Bromopentadecane,96%

MFCD000002291-bromo pentadecaneNSC133440NSC-133440SCHEMBL422449AKOS009031600AS-57072EN300-19410

Database identifiers

CAS: 629-72-1
PubChem CID: 12394
DTXSID: DTXSID8049339
ChEMBL: CHEMBL3183401
UNII: X8PRC43D9Q
EC Number: 211-104-2
Nikkaji: J45.692F

Properties

Computed structural properties

XLogP: 8.7
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 13
Heavy atoms: 16
Formal charge: 0
Complexity: 112

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: 17 · 17-19 °C(lit.)
Boiling point: 159 · 159-160 °C5 mm Hg(lit.)
Density: 1.005 g/mL · 1.005 g/mL at 25 °C(lit.)
vapor density: 10.1 · 10.1 (vs air)
vapor pressure: 1 mm · <1 mm Hg ( 20 °C)
refractive index: 20 · n20/D 1.461(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform, Methanol (Slightly)
form: Oil
color: Colourless
Water Solubility: Not miscible in water.
BRN: 1744553 · 1744553
Dielectric constant: 3.89 · 3.8900000000000001
InChI: 1S/C15H31Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-15H2,1H3
InChIKey: JKOTZBXSNOGCIF-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCBr
CAS DataBase Reference: 629 · 629-72-1(CAS DataBase Reference)
EPA Substance Registry System: 1 · Pentadecane, 1-bromo- (629-72-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 2903.39 · 2903.39.1550
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P273, 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)

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
tsca: TSCA listed
hs_code: 2903.39.1550
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPentadecane, 1-bromo-: ACTIVE

Applications

Uses1-Bromopentadecane has been used as regent in the synthesis of (S)-eicos-(4E)-en-1-yn-3-ol, a bioactive component of the marine sponge Cribrochalina vasculum.

General DescriptionIncorporation of 1-bromopentadecane into mixed monolayers of deuterated palmitic acid (dPA) and deuterated stearic acid (dSA) at the air-water interface has been investigated.