4-tert-Butylbenzoyl chloride - CAS 1710-98-1

Name: 4-tert-Butylbenzoyl chloride
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-tert-butylbenzoyl chloride
Description:	4-tert-Butylbenzoyl chloride (CAS# 1710-98-1) is used as a reactant in the preparation of multi-branched structures based on triphenylamine for enhanced two-photon absorption.
Molecular Weight:	196.67
Molecular Formula:	C11H13ClO
Canonical SMILES:	CC(C)(C)C1=CC=C(C=C1)C(=O)Cl
InChI:	InChI=1S/C11H13ClO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3
InChI Key:	WNLMYNASWOULQY-UHFFFAOYSA-N
Boiling Point:	135 °C (20 torr)
Purity:	95 %
Density:	1.007 g/cm³
Appearance:	Clear colourless to very slightly yellow liquid
Storage:	Corrosives area.
MDL:	MFCD00000695
LogP:	3.36310

GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

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Complexity:	185
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.0654927
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	196.0654927
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.8