CAS No.116861-31-5,N-BOC-3-CHLOROPROPYLAMINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	116861-31-5
Name:	N-BOC-3-CHLOROPROPYLAMINE
Article Data:	1

Formula:	C₈H₁₆ClNO₂
Molecular Weight:	193.674
Synonyms:	N-(tert-Butoxycarbonyl)-3-chloropropylamine;tert-Butyl(3-chloropropyl)carbamate;Carbamicacid, (3-chloropropyl)-, 1,1-dimethylethyl ester (9CI);(3-Chloropropyl)carbamic acid 1,1-dimethylethyl ester;3-(tert-Butyloxycarbonylamino)propyl chloride;
Density:	1.051 g/cm³
Boiling Point:	271.224 °C at 760 mmHg
Flash Point:	117.832 °C
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	38.33000
LogP:	2.53090

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Specification

The N-Boc-3-chloropropylamine is an organic compound with the formula C₈H₁₆ClNO₂. The IUPAC name of this chemical is tert-butyl N-(3-chloropropyl)carbamate. With the CAS registry number 116861-31-5, it is also named as carbamic acid, N-(3-chloropropyl)-, 1,1-dimethylethyl ester. The product's category is N-BOC.

The other characteristics of N-Boc-3-chloropropylamine can be summarized as: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 23; (6)ACD/BCF (pH 7.4): 23; (7)ACD/KOC (pH 5.5): 332; (8)ACD/KOC (pH 7.4): 332; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.33 Å²; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 49.296 cm³; (15)Molar Volume: 184.321 cm³; (16)Surface Tension: 31.497 dyne/cm; (17)Enthalpy of Vaporization: 50.945 kJ/mol; (18)Vapour Pressure: 0.007 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Tautomer Count: 2; (21)Exact Mass: 193.086956; (22)MonoIsotopic Mass: 193.086956; (23)Topological Polar Surface Area: 38.3; (24)Heavy Atom Count: 12; (25)Complexity: 143.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)NCCCCl
2. InChI:InChI=1/C8H16ClNO2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6H2,1-3H3,(H,10,11)
3. InChIKey:GLGLWGNZBMZWHG-UHFFFAOYAW