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Benzenecarboximidamide,N-2-benzothiazolyl- structure
Benzenecarboximidamide,N-2-benzothiazolyl- structure

Benzenecarboximidamide,N-2-benzothiazolyl-

Iupac Name:(3S)-3-(aminomethyl)-5-methylhexanoic acid
CAS No.:148553-50-8
Molecular Weight:159.22608
1. Names and Identifiers
1.1 Name
Benzenecarboximidamide,N-2-benzothiazolyl-
1.2 Synonyms

2522-25-0 AC1L5QIP Benzamidine,N-2-benzothiazolyl- (7CI) Benzenecarboximidamide,n-2-benzothiazolyl- DS-006865 HE242180 N'-(1,3-benzothiazol-2-yl)benzamidine n'-(1,3-benzothiazol-2-yl)benzenecarboximidamide NSC 79003

1.3 CAS No.
148553-50-8
1.4 CID
5486971
1.5 EINECS(EC#)
224-818-4
1.6 Molecular Formula
C14H8CLF6NO2S (isomer)
1.7 Inchi
InChI=1/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
1.8 InChkey
AYXYPKUFHZROOJ-ZETCQYMHSA-N
1.9 Canonical Smiles
CC(C)CC(CC(=O)O)CN
1.10 Isomers Smiles
CC(C)C[C@@H](CC(=O)O)CN
2. 3D Conformer
3. Properties
3.1 Melting Point
194-196°C
3.2 Vapour
0.00153mmHg at 25°C
3.3 Refractive Index
1.464
3.4 Flash Point
165.9°C
3.5 Alpha
D23 +10.52° (c = 1.06 in water)
4. Safety and Handling
4.1 Risk Statements
63-48/22-39/23/24/25-23/24/25-11
4.2 Safety Statements
22-36/37-45-16-7
4.3 Hazard Note
H318; H361
4.4 Transport
UN1230 - class 3 - PG 2 - Methanol, solution
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

Reproductive toxicity, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

H361 Suspected of damaging fertility or the unborn child

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:159.22608g/mol
  • Molecular Formula:C14H8CLF6NO2S
  • Exact Mass:159.125929
  • Monoisotopic Mass:159.125929
  • Complexity:123
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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