3-Bromo-1-propanol - CAS 627-18-9

Catalog:	BB031757
Product Name:	3-Bromo-1-propanol
CAS:	627-18-9
Synonyms:	3-bromopropan-1-ol

Technical Data

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Computed Properties

IUPAC Name:	3-bromopropan-1-ol
Description:	Structure-mutagenic activity relationships in the Salmonella typhimurium TA100 strain in a series of short-chain halogenated hydrocarbons and alcohols.
Molecular Weight:	138.99
Molecular Formula:	C3H7BrO
Canonical SMILES:	C(CO)CBr
InChI:	InChI=1S/C3H7BrO/c4-2-1-3-5/h5H,1-3H2
InChI Key:	RQFUZUMFPRMVDX-UHFFFAOYSA-N
Boiling Point:	145-148 °C
Flash Point:	201 °F
Purity:	> 93.0 % (GC)
Density:	1.537 g/cm³
Solubility:	50 to 100 mg/mL at 70 °F
Appearance:	Clear colorless liquid.
Storage:	2-8 °C
MDL:	MFCD00002942
LogP:	0.76370
Vapor Pressure:	0.1 [mmHg]

Publication Number	Title	Priority Date
US-2016176868-A1	Bicyclic-pyrimidinedione compounds	20141218
US-9173877-B1	Compositions and methods for the treatment of local pain	20141105
US-2016102059-A1	Kinase inhibitors	20141001
US-2016031829-A1	Substituted bicyclic dihydropyrimidinones and their use as inhibitors of neutrophil elastase activity	20140731
WO-2015197458-A1	Substituted 1-[2-[[[2-alkoxyimino-alkenylidene]amino]oxymethyl]phenyl]-4-methyl-tetrazol-5-one compounds as phytopathogenic fungicides	20140627

PMID	Publication Date	Title	Journal
22412449	20120301	Bis(μ(2)-4,7-dimethyl-4,7-diazadecane-1,10-dithiolato)trinickel(II) bis(perchlorate)	Acta crystallographica. Section E, Structure reports online
21541217	20110101	Synthesis and evaluation of amino acid-based radiotracer 99mTc-N4-AMT for breast cancer imaging	Journal of biomedicine & biotechnology
21522686	20101218	3-(9H-Carbazol-9-yl)propan-1-ol	Acta crystallographica. Section E, Structure reports online
21229882	20101101	Glycoconjugates, products of uridine derivatives phosphitylation and oxidation as glycosyltransferases potential inhibitors	Acta poloniae pharmaceutica
18417416	20081201	Analysis of vibrational spectra of 3-halo-1-propanols CH(2)XCH(2)CH(2)OH (X is Cl and Br)	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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GHS Hazard Statement:	H302 (78.43%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	16.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	137.96803
Formal Charge:	0
Heavy Atom Count:	5
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	137.96803
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7