2-(4-Bromophenyl)butyric Acid - CAS 99070-18-5

Catalog:	BB042252
Product Name:	2-(4-Bromophenyl)butyric Acid
CAS:	99070-18-5
Synonyms:	2-(4-bromophenyl)butanoic acid; 2-(4-bromophenyl)butanoic acid

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Computed Properties

IUPAC Name:	2-(4-bromophenyl)butanoic acid
Description:	2-(4-Bromophenyl)butyric Acid (CAS# 99070-18-5) is a useful research chemical compound.
Molecular Weight:	243.10
Molecular Formula:	C10H11BrO2
Canonical SMILES:	CCC(C1=CC=C(C=C1)Br)C(=O)O
InChI:	InChI=1S/C10H11BrO2/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h3-6,9H,2H2,1H3,(H,12,13)
InChI Key:	XVEFRABIRRNWFO-UHFFFAOYSA-N
Boiling Point:	342.1 °C at 760 mmHg
Density:	1.457 g/cm³
MDL:	MFCD01737245
LogP:	3.02730

Publication Number	Title	Priority Date
WO-2021004498-A1	Glucopyranosyl derivatives and their uses	20190710
WO-2019148244-A1	Anti-cancer compounds	20180201
AU-2019215799-A1	Anti-cancer compounds	20180201
CN-111741944-A	Anticancer compounds	20180201
EP-3746422-A1	Anti-cancer compounds	20180201

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	241.99424
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	241.99424
Rotatable Bond Count:	3
Topological Polar Surface Area:	37.3
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3