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Basic Information

Molecular Structure:
CAS No.:	629-04-9
Name:	1-Bromoheptane
Article Data:	49

Formula:	C₇H₁₅Br
Molecular Weight:	179.1
Synonyms:	Heptyl bromide;NSC 7315;
EINECS:	211-068-8
Density:	1.14 g/cm³
Melting Point:	-58 °C(lit.)
Boiling Point:	178.7 °C at 760 mmHg
Flash Point:	60.6 °C
Solubility:	Insoluble in water
Appearance:	Colorless liquid
Hazard Symbols:	Xi, F
Risk Codes:	36/37
Safety:	23-24/25-37/39-26
Transport Information:	UN 1993 3/PG 3
PSA:	0.00000
LogP:	3.35170

Synthetic route

: 592-76-7
1-Heptene

: 629-04-9
1-Bromoheptane

Conditions

Conditions	Yield
With 2,2'-azobis(isobutyronitrile); hydrogen bromide In toluene at 0℃; for 2h; Reagent/catalyst; Solvent;	95%
With hexane; hydrogen bromide at -15 - -10℃; im Dunkeln;
With tetrachloromethane; hydrogen bromide at -15 - -10℃; im Dunkeln;

: 111-70-6
n-heptan1ol

: 629-04-9
1-Bromoheptane

Conditions

Conditions	Yield
With toluene-4-sulfonic acid; 1-(1-methylethyl)-3-methylimidazolium bromide at 200℃; under 10343 Torr; for 0.05h; microwave irradiation;	95%
With oxalyl dichloride; Tropone; tetrabutylammomium bromide In dichloromethane at 20℃; for 12h; Inert atmosphere;	79%
With phosphorus tribromide

: 89149-55-3
heptyl 4-methylbenzenesulfinate

A: 629-04-9
1-Bromoheptane

B: 111-70-6
n-heptan1ol

C: 42474-21-5
1,2-dibromoheptane

D: 1950-69-2
toluene-p-sulfonyl bromide

Conditions

Conditions	Yield
With bromine In chloroform for 2.5h; Ambient temperature;	A 89 % Chromat. B 3 % Chromat. C 1 % Chromat. D 94%

...Expand

: 86724-18-7
N-n-heptyl-N'-tosylhydrazine

A: 629-04-9
1-Bromoheptane

B: 42474-21-5
1,2-dibromoheptane

C: 1950-69-2
toluene-p-sulfonyl bromide

Conditions

Conditions	Yield
With bromine In chloroform for 2.5h; Ambient temperature;	A 59 % Chromat. B 8 % Chromat. C 93%

...Expand

: 1639-09-4
heptanethiol

: 629-04-9
1-Bromoheptane

Conditions

Conditions	Yield
With Silphos; bromine In acetonitrile for 0.75h; Heating;	90%

: 71739-40-7
methoxymethyl heptyl ether

: 629-04-9
1-Bromoheptane

Conditions

Conditions	Yield
With phosphotungstic acid; tetrabutylammomium bromide at 130 - 142℃; for 0.0333333h; Microwave irradiation; Ionic liquid; chemoselective reaction;	90%
With tetrabutylammomium bromide; 1-(n-butyl)-3-methylimidazolium tetrachloroindate at 135 - 140℃; for 0.0666667h; Microwave irradiation; Neat (no solvent); chemoselective reaction;	83%

: 1058649-58-3
ethoxymethyl heptyl ether

: 629-04-9
1-Bromoheptane

Conditions

Conditions	Yield
With phosphotungstic acid; tetrabutylammomium bromide at 130 - 142℃; for 0.0333333h; Microwave irradiation; Ionic liquid; chemoselective reaction;	88%
With tetrabutylammomium bromide; 1-(n-butyl)-3-methylimidazolium tetrachloroindate at 135 - 140℃; for 0.0666667h; Microwave irradiation; Neat (no solvent); chemoselective reaction;	82%

: 661-11-0
1-fluoroheptane

: 629-04-9
1-Bromoheptane

Conditions

Conditions	Yield
With hydrogen bromide at 130℃; for 8h;	87%
Multi-step reaction with 2 steps 1: 12 N HCl / 105 °C 2: 84 percent / 47percent aq. HBr / 20 h / 130 °C View Scheme

: 629-06-1
1-Chloroheptane

: 629-04-9
1-Bromoheptane

Conditions

Conditions	Yield
With hydrogen bromide at 130℃; for 20h;	84%

: 592-76-7
1-Heptene

A: 629-04-9
1-Bromoheptane

B: 1974-04-5
2-bromoheptane

Conditions

Conditions	Yield
With hydrogen bromide In hexane at -33.1 - 26.9℃; for 48h; Mechanism; Product distribution; other solvents;

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Specification

The IUPAC name of this product is 1-bromoheptane. With the CAS registry number 629-04-9, it is also named as Heptyl bromide; Heptane, 1-bromo-. The product's categories are bromine compounds; alkyl bromides; monofunctional & alpha,omega-bifunctional alkanes; monofunctional alkanes. In addition, this chemical is colorless liquid which is stable, flammable and incompatible with oxidizing agents, strong bases.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.34; (4)ACD/LogD (pH 7.4): 4.34; (5)ACD/BCF (pH 5.5): 1162.76; (6)ACD/BCF (pH 7.4): 1162.76; (7)ACD/KOC (pH 5.5): 5443.48; (8)ACD/KOC (pH 7.4): 5443.48; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.449; (13)Molar Refractivity: 42.21 cm³; (14)Molar Volume: 157.2 cm³; (15)Polarizability: 16.73×10^-24 cm³; (16)Surface Tension: 28.3 dyne/cm; (17)Enthalpy of Vaporization: 39.79 kJ/mol; (18)Vapour Pressure: 1.32 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Exact Mass: 178.035713; (21)MonoIsotopic Mass: 178.035713; (22)Heavy Atom Count: 8.

Preparation of 1-Bromoheptane: It can be obtained by 1-fluoro-heptane with 47percent aq. HBr at 130 °C. The reaction time is 8 hours. The yield is 87%.

Uses of 1-Bromoheptane: It can be used in organic synthesis. For example: It can react with 7-hydroxy-chromen-2-one to get 7-heptyloxy-chromen-2-one. This reaction needs reagent anhydrous K₂CO₃ and solvent dimethylformamide by heating. The reaction time is 30 hours. The yield is 60%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes and respiratory system, so people should not breathe vapour and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES: BrCCCCCCC;
2. InChI: InChI=1/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3.

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mammal (species unspecified)	LC50	inhalation	12gm/m³ (12000mg/m³)		Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 18(4), Pg. 55, 1974.
mouse	LD50	intraperitoneal	2440mg/kg (2440mg/kg)		Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(12), Pg. 52, 1976.