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Home> Encyclopedia > Hot Product Listed 1   > 1-(2-hydroxypropyl-phenyl-amino)propan-2-ol
599-61-1 structure

1-(2-hydroxypropyl-phenyl-amino)propan-2-ol

Iupac Name:3-(3-aminophenyl)sulfonylaniline
CAS No.:599-61-1
EINECS(EC#): 280-443-6
Molecular Weight:248.3
Molecular Formula:C7H14NO5P (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2
InChkey
LJGHYPLBDBRCRZ-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N
Properties
Density
0.972?g/mL?at 20?°C(lit.)
Melting Point
167-174℃
Refractive Index
1.662
Flash Point
86.2 °C
HS Code
29309070
Safety and Handling
Risk Statements
R22;R36/37/38
Safety Statements
S26;S37/39
Transport
25kgs
Specification

The N,N-Bis(2-hydroxypropyl)aniline, with the CAS registry number 3077-13-2 and EINECS registry number 221-360-7, has the systematic name of 1,1'-(phenylimino)dipropan-2-ol and IUPAC name of 1-[N-(2-hydroxypropyl)anilino]propan-2-ol. The molecular formula of the chemical is C12H19NO2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 1.51; (5)ACD/BCF (pH 5.5): 7.69; (6)ACD/BCF (pH 7.4): 8.2; (7)ACD/KOC (pH 5.5): 147.08; (8)ACD/KOC (pH 7.4): 156.91; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 21.7 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 62.08 cm3; (15)Molar Volume: 189.2 cm3; (16)Polarizability: 24.61×10-24cm3; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.106 g/cm3; (19)Flash Point: 180.2 °C; (20)Enthalpy of Vaporization: 63.73 kJ/mol; (21)Boiling Point: 358.5 °C at 760 mmHg; (22)Vapour Pressure: 9.19E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(C)CN(c1ccccc1)CC(O)C
(2)InChI: InChI=1/C12H19NO2/c1-10(14)8-13(9-11(2)15)12-6-4-3-5-7-12/h3-7,10-11,14-15H,8-9H2,1-2H3
(3)InChIKey: FKOMNQCOHKHUCP-UHFFFAOYAW

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Specific target organ toxicity \u2013 single exposure, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H371 May cause damage to organs

H373 May cause damage to organs through prolonged or repeated exposure

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P308+P311 IF exposed or concerned: Call a POISON CENTER/doctor/...

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:248.3g/mol
  • Molecular Formula:C7H14NO5P
  • Compound Is Canonicalized:True
  • XLogP3-AA:1
  • Exact Mass:248.062
  • Monoisotopic Mass:248.062
  • Complexity:322
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:94.6A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAQQAAAACAiBUAAwwYBAAAqA ACRCQHDCAAAgChAIiBgAZIgIICKgkZGAIARgkAAoyAcQAAAAAAAAACAAAAAAAAAAQAAAAAAAAAAA AA==
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  • Fax:0086-431-81915458
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-571-86960370
  • Fax:86-571-86940780
  • Tel:86-371-86658258
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  • Tel:86-188-74586545
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  • Tel:86-27-87465837
  • Fax:86-27-87772287
  • Tel:0086-531-58773055
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  • Tel:86-27-59009407
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