4-Bromotoluene

C7H7BrCAS 106-38-7171.04 g/mol

Open in Covalent MOL file
Br
Aryl halide

Properties

Molecular formula
C7H7Br
Molar mass
171.04 g/mol
Exact mass
169.9731 Da
Density
1.3995 g/mL (at 35 °C)
Melting point
28.5 °C
Boiling point
184.5 °C
Flash point
85 °C (closed cup)
Water solubility
< 1 g/L (23.9 °C)
logP
2.76Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 61 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
106-38-7
SMILES
Cc1ccc(Br)cc1
InChIKey
ZBTMRBYMKUEVEU-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.43 (d, J = 7.7 Hz, 2H), 7.10 (d, J = 7.7 Hz, 2H), 2.35 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 136.7, 131.7, 131.3, 120.1, 19.8.
[M + H]+
[M + H]+ Calcd for C7H8Br 170.9804
[M + Na]+
[M + Na]+ Calcd for C7H7BrNa 192.9623
[M − H]−
[M − H]− Calcd for C7H6Br 168.9658
Elemental analysis
Anal. Calcd for C7H7Br: C, 49.16; H, 4.13.

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Names and synonyms

15 names · show all
  • Benzene, 1-bromo-4-methyl-
  • Toluene, p-bromo-
  • 1-Bromo-4-methylbenzene
  • 4-Bromo-1-methylbenzene
  • p-Bromotoluene
  • p-Tolyl bromide
  • p-Methylbromobenzene
  • p-Methylphenyl bromide
  • 4-Methylbromobenzene
  • 4-Methyl-1-bromobenzene
  • 4-Methylphenyl bromide
  • 4-Tolyl bromide
  • 1-Methyl-4-bromobenzene
  • p-Bromo(methyl)benzene
  • NSC 6531

Reactions

Work with 4-Bromotoluene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Bromo-4'-methylbiphenyl50670-49-083 % similar 4-Bromo-4',4''-dimethyltriphenylamine58047-42-071 % similar 1,4-Dibromobenzene106-37-660 % similar p-Xylene106-42-360 % similar p-Cresol106-44-550 % similar 3,5-Dibromotoluene1611-92-350 % similar 4,4''-Dibromo-P-terphenyl17788-94-250 % similar 5-Bromo-M-xylene556-96-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzyl bromide100-39-0 3-Bromotoluene591-17-3 2-Bromotoluene95-46-5

Elsewhere

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