CAS 2051-99-2 1-Bromo-4-(2-methylpropyl)benzene (HCID 3789018)

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Basic information

CAS: 2051-99-2
Standard SMILES: CC(C)Cc1ccc(Br)cc1
InChIKey: BVBHVVRVSMBCPW-UHFFFAOYSA-N
Molecular formula: C10H13Br
Average molar mass: 213.11 g/mol
Monoisotopic mass: 212.02006

Names & identifiers

Preferred name: 1-Bromo-4-(2-methylpropyl)benzene
IUPAC: 1-bromo-4-(2-methylpropyl)benzene
English name: 1-Bromo-4-isobutylbenzene
Molecular formula: C10H13Br
Molecular weight: 213.11

Names & synonyms

2051-99-21-bromo-4-(2-methylpropyl)benzeneRefChem:430566965-005-01-Bromo-4-isobutylbenzeneBenzene, 1-bromo-4-(2-methylpropyl)-MFCD03425886p-bromoisobutylbenzene4-isobutylbromobenzene4-bromo-isobutylbenzenepara-bromoiso-butylbenzene1-Brom-4-isobutyl-benzol

Show more names

P-BROMISOBUTYLBENZENE4-BROMOISOBUTYLBENZENEP-BROMO-ISO-BUTYLBENZENE1-Isobutyl-4-bromobenzene1-bromo-4-isobutyllbenzenebenzene,1-(2-methylpropyl)-4-bromo-1-Bromo-4-(2-methylprop-1-yl)benzene, 1-(4-Bromophenyl)-2-methylpropane

SCHEMBL1437577SCHEMBL8210757SCHEMBL8734135SCHEMBL8860962SCHEMBL10439461DTXSID70396427BVBHVVRVSMBCPW-UHFFFAOYSA-NCAA05199

Database identifiers

CAS: 2051-99-2
PubChem CID: 3789018
DTXSID: DTXSID70396427
EC Number: 965-005-0
Nikkaji: J94.965E

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 101

Physicochemical properties

Melting point: -49.68 °C · -49.68 °C
Boiling point: 97 · 97-98 °C(Press: 5 Torr)
Density: 1.2609 g/cm3 · 1.2609 g/cm3
storage temp.: Sealed in dry,Room Temperature
form: liquid
color: Clear
InChI: InChI=1S/C10H13Br/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8H,7H2,1-2H3
InChIKey: BVBHVVRVSMBCPW-UHFFFAOYSA-N
SMILES: C1(Br)=CC=C(CC(C)C)C=C1
CAS DataBase Reference: 2051 · 2051-99-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.