Cyclopropylbenzene

HCID 70112

Notes Reactions

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Basic information

CAS: 873-49-4
Standard SMILES: c1ccc(C2CC2)cc1
InChIKey: VFSFCYAQBIPUSL-UHFFFAOYSA-N
Molecular formula: C9H10
Average molar mass: 118.18 g/mol
Monoisotopic mass: 118.07825032

Names & identifiers

Preferred name: Cyclopropylbenzene
IUPAC: cyclopropylbenzene
English name: Cyclopropylbenzene
Molecular formula: C9H10
Molecular weight: 118.18

Names & synonyms

Cyclopropylbenzene873-49-4PhenylcyclopropaneBenzene, cyclopropyl-Cyclopropane, phenyl-1-PhenylcyclopropaneS36BKW6LVENSC-3018DTXSID2074297RefChem:129953DTXCID8048575212-839-1

Show more names

CyclopropylbenzenBENZENE,CYCLOPROPYL-

Cyclopropyl-benzeneMFCD00001275cyclopropyl benzene1-cyclopropylbenzeneNSC 3018EINECS 212-839-1Cyclopropylbenzene, 97%UNII-S36BKW6LVE

Database identifiers

CAS: 873-49-4
PubChem CID: 70112
DTXSID: DTXSID2074297
ChEMBL: CHEMBL27706
UNII: S36BKW6LVE
EC Number: 212-839-1
Nikkaji: J79.992K

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 86.2

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP3.27

Physicochemical properties

Melting point: -31 °C · -31°C
Boiling point: 173.6 °C/753 · 173.6 °C/753 mmHg (lit.)
Density: 0.94 g/mL · 0.94 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.533(lit.)
Flash point: 111 °F · 111 °F
storage temp.: Sealed in dry,Room Temperature
form: liquid
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C9H10/c1-2-4-8(5-3-1)9-6-7-9/h1-5,9H,6-7H2
InChIKey: VFSFCYAQBIPUSL-UHFFFAOYSA-N
SMILES: C1(C2CC2)=CC=CC=C1
CAS DataBase Reference: 873 · 873-49-4(CAS DataBase Reference)
FDA UNII: 36 BKW6LVE · S36BKW6LVE
NIST Chemistry Reference: Benzene, cyclopropyl-(873-49-4)
EPA Substance Registry System: Cyclopropylbenzene (873-49-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 225 · H225
Precautionary statements: 210 · P210-P403+P235
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Risk Statements: 10 · 10
Safety Statements: 16 · 16
RIDADR: 3295 · UN 3295 3/PG 3
WGK Germany: 3 · 3
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 2902190000 · 2902190000
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3

Safety & regulation

GHS classification

GHS Classification · 4 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 40 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3295 3/PG 3
hs_code: 2902190000
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 16
hazard_class: 3.2
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H225
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P210-P403+P235

Chemistry & industry

Applications · 2 items

UsesCyclopropylbenzene is a cyclopropylarene and its oxidation by rabbit liver microsomal cytochrome P-450 has been studied. Gas-phase structure of cyclopropylbenzene has been studied by ab initio computational, microwave spectroscopic and electron diffraction techniques.

General DescriptionCyclopropylbenzene is a cyclopropylarene and its oxidation by rabbit liver microsomal cytochrome P-450 has been studied. Gas-phase structure of cyclopropylbenzene has been studied by ab initio computational, microwave spectroscopic and electron diffraction techniques.