(S)-1-phenyl-1-propanol - CAS 613-87-6

Catalog:	BB050211
Product Name:	(S)-1-phenyl-1-propanol
CAS:	613-87-6
Synonyms:	(S)-(-)-1-Phenyl-1-propanol; (S)-1-phenylpropan-1-ol

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	(1S)-1-phenylpropan-1-ol
Description:	(S)-1-phenyl-1-propanol is used in the synthesis of inhibitors of steroid 11-β hydroxylation in the adrenal cortex related to androgen production in the fetus.
Molecular Weight:	136.19
Molecular Formula:	C9H12O
Canonical SMILES:	CCC(C1=CC=CC=C1)O
InChI:	InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-/m0/s1
InChI Key:	DYUQAZSOFZSPHD-VIFPVBQESA-N
Boiling Point:	219 °C at 760 mmHg
Purity:	≥ 98 %, ≥ 95 % e.e.
Density:	0.992 g/mL at 25 °C
Appearance:	Liquid

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Related Functional Groups

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P317, P330, and P501
Signal Word:	Warning

Complexity:	84.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	136.088815002
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	136.088815002
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9