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Home> Hot Product Listed 1   > 1H-Indazole,7-bromo-1-methyl-
462-06-6 structure

1H-Indazole,7-bromo-1-methyl-

Iupac Name:fluorobenzene
CAS No.:462-06-6
Molecular Weight:96.102303
Molecular Formula:C8H5CLN2O2 (isomer)
Properties
Melting Point
-42℃
Refractive Index
1.4643-1.4663
Safety and Handling
Risk Statements
R11;R36/37/38
Safety Statements
S16;S26;S29;S33;S36;S7
HazardClass
3
PackingGroup
II
Transport
UN 2387
Specification

The 7-Bromo-1-methylindazole, with cas registry number 1000576-59-9, belongs to the following product categories: (1)Indazole; (2)Organohalides. It has the systematic name of 7-bromo-1-methyl-1H-indazole. And its IUPAC name is 7-bromo-1-methylindazole.

Physical properties about this chemical are: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.7; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 66.57; (6)ACD/BCF (pH 7.4): 66.57; (7)ACD/KOC (pH 5.5): 702.61; (8)ACD/KOC (pH 7.4): 702.61; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 48.69 cm3; (15)Molar Volume: 131.3 cm3; (16)Polarizability: 19.3×10-24cm3; (17)Surface Tension: 46.7 dyne/cm; (18)Enthalpy of Vaporization: 51.18 kJ/mol; (19)Vapour Pressure: 0.00299 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: Brc1cccc2cnn(C)c12
(2)InChI: InChI=1/C8H7BrN2/c1-11-8-6(5-10-11)3-2-4-7(8)9/h2-5H,1H3
(3)InChIKey: JPFIGGYULRKROG-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C8H7BrN2/c1-11-8-6(5-10-11)3-2-4-7(8)9/h2-5H,1H3
(5)Std. InChIKey: JPFIGGYULRKROG-UHFFFAOYSA-N

Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 10_100 view >
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
BASF Schwarzheide GmbH 2013
Siegfried PharmaChemikalien Minden GmbH 2017
toXcel International 2013
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Serious eye damage, Category 1

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)

H225 Highly flammable liquid and vapour

H318 Causes serious eye damage

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

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

P273 Avoid release to the environment.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

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

P391 Collect spillage.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:96.102303g/mol
  • Molecular Formula:C8H5CLN2O2
  • XLogP3-AA:2.3
  • Exact Mass:96.037528
  • Monoisotopic Mass:96.037528
  • Complexity:46.1
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:0
  • Heavy Atom Count:7
  • 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
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  • Fax:86-25-83453275
  • Tel:86-571-87396430
  • Fax:86-571-87396431
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