4-Bromoheptane

HCID 70460

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Basic information

CAS: 998-93-6
Standard SMILES: CCCC(Br)CCC
InChIKey: BNUTXEKPXPZAIT-UHFFFAOYSA-N
Molecular formula: C7H15Br
Average molar mass: 179.1 g/mol
Monoisotopic mass: 178.03571

Names & identifiers

Preferred name: 4-Bromoheptane
IUPAC: 4-bromoheptane
English name: 4-Bromoheptane
Molecular formula: C7H15Br
Molecular weight: 179.1

Names & synonyms

4-BromoheptaneHeptane, 4-bromo-EINECS 213-653-3DTXSID5061374RefChem:98196DTXCID1049144213-653-3BNUTXEKPXPZAIT-UHFFFAOYSA-N998-93-6MFCD000391824-bromo-heptaneAD5G5CM4GV

Show more names

4-Bromoneptane4-bromo-heptanHeptane,4-bromo-4-Bromoheptane-97%4-Bromoheptane,tech.85%4-BROMOHEPTANE: TECH., 85%4-BroMoheptane, tech. 85%, reMainder Mainly 3-broMoheptane

4-Bromoheptane, AldrichCPRSCHEMBL233991SCHEMBL1001541SCHEMBL7863858AKOS005216031BS-23227SY016752DB-006730

Database identifiers

CAS: 998-93-6
PubChem CID: 70460
DTXSID: DTXSID5061374
UNII: AD5G5CM4GV
EC Number: 213-653-3
Nikkaji: J97.471D

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 4
Heavy atoms: 8
Formal charge: 0
Complexity: 37

Experimental & physicochemical properties

Kovats Retention Index · 2 items

1025；1037；1039

1138；1142；1164

Physicochemical properties

Melting point: -4.55 °C · -4.55°C (estimate)
Boiling point: 60 · 60-62°C 18mm
Density: 1 · 1,14 g/cm3
refractive index: 1.45 · 1.4500
Flash point: 40 °C · 40°C
storage temp.: 2 · Storage temp. 2-8°C
form: liquid
color: Clear, colourless
Water Solubility: Miscible with carbon tetrachloride, chloroform and benzene. Immiscible with water.
BRN: 1697144 · 1697144
Dielectric constant: 6.81 · 6.8099999999999996
EPA Substance Registry System: 4 · Heptane, 4-bromo- (998-93-6)
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P240-P241-P280a-P303+P361+P353-P501a
Hazard Codes: Xn
Risk Statements: 10 · 10-22
Safety Statements: 23 · 23-24/25
RIDADR: 1993 · 1993
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 2903691990 · 2903691990

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.