106-94-5|Propyl bromide|1-Bromopropane|1-bromopropane|n-Propyl bromide|1-Propyl br...

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1-bromopropane: ChemBase ID: 128527; Molecular Formular: C3H7Br; Molecular Mass: 122.99168; Monoisotopic Mass: 121.97311222
SMILES and InChIs

SMILES:
CCCBr
Canonical SMILES:
CCCBr
InChI:
InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3
InChIKey:
CYNYIHKIEHGYOZ-UHFFFAOYSA-N
Cite this record CBID:128527 http://www.chembase.cn/molecule-128527.html

NAMES AND DATABASE IDS

Names Database IDs

IUPAC name

1-bromopropane

IUPAC Traditional name

1-bromopropane

Synonyms

Propyl bromide

1-Bromopropane

n-Propyl bromide

Bromomethylethane

1-Propyl bromide

N-Propyl bromide

丙基溴

1-溴丙烷

CAS Number

106-94-5

EC Number

203-445-0

MDL Number

MFCD00000254

Beilstein Number

505936

Merck Index

147845

PubChem SID

24892019

162222834

PubChem CID

7840

CHEMBL

1230095

Chemspider ID

7552

MeSH Name

1-bromopropane

Wikipedia Title

N-Propyl_bromide

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

Data Source	Data ID
Sigma Aldrich	B78106
Alfa Aesar	A10461
Wikipedia	N-Propyl_bromide
PubChem	7840

Data Source

Data ID

Price

Sigma Aldrich

B78106

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Alfa Aesar

A10461

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Data Source	Data ID
Wikipedia	N-Propyl_bromide
PubChem	7840

CALCULATED PROPERTIES

JChem

H Acceptors	0	H Donor	0
LogD (pH = 5.5)	1.9008404	LogD (pH = 7.4)	1.9008404
Log P	1.9008404	Molar Refractivity	23.5684 cm³
Polarizability	9.060646 Å³	Polar Surface Area	0.0 Å²
Rotatable Bonds	1	Lipinski's Rule of Five	true

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)

Solubility

2.5 g L^-1 (at 20 °C) in water	Show data source Wikipedia.org - N-Propyl_bromide
Miscible in diethyl ether	Show data source Wikipedia.org - N-Propyl_bromide
Miscible in ethanol	Show data source Wikipedia.org - N-Propyl_bromide

Apperance

Colorless liquid

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Melting Point

-110 °C(lit.)	Show data source Sigma Aldrich - B78106
-110.45°C (162.7K)	Show data source Wikipedia.org - N-Propyl_bromide
-110°C	Show data source Alfa Aesar - A10461

Boiling Point

70.25 - 71.25°C (343.4 - 344.4 K)	Show data source Wikipedia.org - N-Propyl_bromide
70-71°C	Show data source Alfa Aesar - A10461
71 °C(lit.)	Show data source Sigma Aldrich - B78106

Flash Point

21°C(70°F)	Show data source Alfa Aesar - A10461
22 °C	Show data source Wikipedia.org - N-Propyl_bromide

Auto Ignition Point

490 °C	Show data source Wikipedia.org - N-Propyl_bromide
914 °F	Show data source Sigma Aldrich - B78106

Density

1.353	Show data source Alfa Aesar - A10461
1.354 g mL^-1	Show data source Wikipedia.org - N-Propyl_bromide
1.354 g/mL at 25 °C(lit.)	Show data source Sigma Aldrich - B78106

Refractive Index

1.4340	Show data source Alfa Aesar - A10461
1.43414	Show data source Wikipedia.org - N-Propyl_bromide
n20/D 1.434(lit.)	Show data source Sigma Aldrich - B78106

Vapor Pressure

146 mmHg ( 20 °C)	Show data source Sigma Aldrich - B78106
19.5 kPa (at 20 °C)	Show data source Wikipedia.org - N-Propyl_bromide

Vapor Density

4.3 (vs air)

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Partition Coefficient

2.319

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Henry Constant

1.4 μmol Pa^-1 kg^-1

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Viscosity

5.241 mPa s (at 20 °C)

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Heat Capacity

134.6 J K^-1 mol^-1

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Std enthalpy of combustion

-2.0580–-2.0552 MJ mol^-1

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Std enthalpy of formation

-125.8–-123.0 kJ mol^-1

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Storage Warning

Light Sensitive

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RTECS

TX4110000

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European Hazard Symbols

Flammable (F)	Show data source Wikipedia.org - N-Propyl_bromide Sigma Aldrich - B78106 Alfa Aesar - A10461
Toxic (T)	Show data source Wikipedia.org - N-Propyl_bromide Sigma Aldrich - B78106 Alfa Aesar - A10461

UN Number

2344	Show data source Wikipedia.org - N-Propyl_bromide Sigma Aldrich - B78106
UN2344	Show data source Alfa Aesar - A10461

MSDS Link

Download

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German water hazard class

2	Show data source Sigma Aldrich - B78106

Hazard Class

3	Show data source Sigma Aldrich - B78106 Alfa Aesar - A10461

Packing Group

2	Show data source Sigma Aldrich - B78106
II	Show data source Alfa Aesar - A10461

Risk Statements

60-11-36/37/38-48/20-63-67	Show data source Alfa Aesar - A10461
60-63-11-36/37/38-48/20-67	Show data source Sigma Aldrich - B78106
R60, R11, R36/37/38, R48/20, R63, R67	Show data source Wikipedia.org - N-Propyl_bromide

Safety Statements

53-45	Show data source Sigma Aldrich - B78106 Alfa Aesar - A10461
S53, S45	Show data source Wikipedia.org - N-Propyl_bromide

TSCA Listed

是	Show data source Alfa Aesar - A10461

EU Index

602-019-00-5

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GHS Pictograms

	Show data source Wikipedia.org - N-Propyl_bromide
	Show data source Wikipedia.org - N-Propyl_bromide
	Show data source Wikipedia.org - N-Propyl_bromide
	Show data source Sigma Aldrich - B78106 Alfa Aesar - A10461
	Show data source Sigma Aldrich - B78106 Alfa Aesar - A10461
	Show data source Sigma Aldrich - B78106 Alfa Aesar - A10461

GHS Signal Word

DANGER	Show data source Wikipedia.org - N-Propyl_bromide
Danger	Show data source Sigma Aldrich - B78106

NFPA704

3

2

0

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LD50

2.950 mg kg^-1 (intraperitoneal, rat)

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Explode Limits

4.6–?%

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GHS Hazard statements

225, 315, 319, 335, 336, 360, 373	Show data source Wikipedia.org - N-Propyl_bromide
H225-H315-H319-H335 + H336-H360FD-H373	Show data source Sigma Aldrich - B78106
H225-H360-H373-H315-H319-H335-H336	Show data source Alfa Aesar - A10461

GHS Precautionary statements

201, 210, 261, 305+351+338, 308+313	Show data source Wikipedia.org - N-Propyl_bromide
P201-P210-P261-P305 + P351 + P338-P308 + P313	Show data source Sigma Aldrich - B78106
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A	Show data source Alfa Aesar - A10461

Personal Protective Equipment

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

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RID/ADR

UN 2344 3/PG 2

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Purity