3-Methylbenzyl bromide - CAS 620-13-3

Technical Data

IUPAC Name:	1-(bromomethyl)-3-methylbenzene
Description:	3-Methylbenzyl bromide (CAS# 620-13-3) is used to prepare TNF-α converting enzyme (TACE) converting enzyme inhibitors. It is also used to synthesize chromen-4-ones as DNA-dependent protein kinase inhibitors.
Molecular Weight:	185.06
Molecular Formula:	C8H9Br
Canonical SMILES:	CC1=CC(=CC=C1)CBr
InChI:	InChI=1S/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3
InChI Key:	FWLWTILKTABGKQ-UHFFFAOYSA-N
Boiling Point:	185 °C (340 mmHg)
Melting Point:	18 °C
Flash Point:	82 °C (180 °F) - closed cup
Purity:	98 %
Density:	1.37 g/cm³
Solubility:	In water, 60.8 mg/L at 25 °C (est)
Appearance:	Clear, colourless liquid
Storage:	Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.
Decomposition:	Hazardous decomposition products formed under fire conditions. - carbon oxides, Hydrogen bromide gas
MDL:	MFCD00000177
LogP:	2.88990
Stability:	Stable under recommended storage conditions
Vapor Pressure:	0.19 [mmHg]

GHS Hazard Statement:	H302 (86.96%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P284, P301+P312, P301+P330+P331, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P320, P321, P330, P363, P403+P233, P405, and P501
Signal Word:	Danger

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Complexity:	80.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	183.98876
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	183.98876
Rotatable Bond Count:	1
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3