1-Bromotetradecane

CAS: 112-71-0 · C14H29Br

2D Structure

Loading 3D structure...

CAS Registry Number

112-71-0

SMILES

CCCCCCCCCCCCCCBr

InChI Key

KOFZTCSTGIWCQG-UHFFFAOYSA-N

InChI

InChI=1S/C14H29Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	277.29 g/mol	CAS Common Chemistry
	277.28999999999996 g/mol	RDKit
Density	1.02 g/cm³	CAS Common Chemistry
	1.017 g/cm3 @ 20 °C	CAS Common Chemistry
Boiling Point	307 °C	CAS Common Chemistry
Canonical SMILES	BrCCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C14H29Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=KOFZTCSTGIWCQG-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	5.6 °C	CAS Common Chemistry
Name	1-Bromotetradecane	CAS Common Chemistry
Heavy Atom Count	15	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	12	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	6.082400000000006	RDKit
	6.0824	RDKit
	6.47	chempirical lib
Molar Refractivity	74.87200000000006 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	276.145263028 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Convert

MW = 277.29 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol) Volume (mL)