CAS 121-87-9 2-Chloro-4-nitroaniline (HCID 8492)

Names & identifiers

Preferred name: 2-Chloro-4-nitroaniline
IUPAC: 2-chloro-4-nitroaniline
English name: 2-Chloro-4-nitroaniline
Molecular formula: C6H5ClN2O2
Molecular weight: 172.57

Names & synonyms

2-Chloro-4-nitroaniline121-87-9Ocpna2-Chloro-4-nitrobenzenamineo-Chloro-p-nitroaniline4-Nitro-2-chloroaniline1-AMINO-2-CHLORO-4-NITROBENZENEBenzenamine, 2-chloro-4-nitro-Aniline, 2-chloro-4-nitro-DTXSID40219732-chloro-4-nitrophenylamineortho-Chloro-para-nitroaniline

Show more names

ORTHO CHLORO PARA NITRO ANILINEocpnOR015002oro-4-nitroaniLChloro-4-nitroanil2-Chloro-4-nitroanil2-Chlor-4-nitroanilino-chloro-nitroaniline4-Chloro-nitroaniline

XSA3ZX337BNSC-3548DTXCID201973RefChem:429187204-502-2MFCD000076652-chloro-4-nitro-aniline2-Chloro-4-nitro-phenylamine

Database identifiers

CAS: 121-87-9
PubChem CID: 8492
DTXSID: DTXSID4021973
ChEMBL: CHEMBL1893710
UNII: XSA3ZX337B
EC Number: 204-502-2
Nikkaji: J28.408D

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 71.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 107 °C · 107 °C
Boiling point: 320 ℃ · 320℃
Density: 1.5 · 1.5000
bulk density: 850 kg/m3 · 850kg/m3
refractive index: 1.646 · 1.6460 (estimate)
Flash point: 205 °C · 205 °C
storage temp.: 30 °C · Store below +30°C.
solubility: 0.23 g/l · 0.23g/l
pka: -1.05 · -1.05±0.10(Predicted)
form: powder to crystal
color: Light yellow to Yellow to Orange
PH: 7 · 7 (0.23g/l, H2O, 20℃)
Water Solubility: 0.23 g/L · 0.23 g/L (20 ºC)
BRN: 638657 · 638657
Henry's Law Constant: 1 · 1.0×103 mol/(m3Pa) at 25℃, Altschuh et al. (1999)
Stability: Stable. Incompatible with strong oxidizing agents, strong bases, strong acids.
InChI: 1S/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2
InChIKey: LOCWBQIWHWIRGN-UHFFFAOYSA-N
SMILES: Nc1ccc(cc1Cl)[N+]([O-])=O
CAS DataBase Reference: 121 · 121-87-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 3 ZX337B · XSA3ZX337B
NIST Chemistry Reference: 2 · Benzenamine, 2-chloro-4-nitro-(121-87-9)
EPA Substance Registry System: 2 · 2-Chloro-4-nitroaniline (121-87-9)
UNSPSC Code: 12352116 · 12352116
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302-H411
Precautionary statements: 273 · P273-P301+P312+P330
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,N
Risk Statements: 22 · 22-51/53
Safety Statements: 22 · 22-24-61
RIDADR: 2237 · UN 2237 (CHLORONITROANILINES)
WGK Germany: 2 · 2
RTECS: 1400000 · BX1400000
Autoignition Temperature: 971 °F · 971 °F
TSCA: TSCA listed
HS Code: 2921 · 2921 42 00
HazardClass: 6.1 · 6.1
PackingGroup: III
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2
Hazardous Substances Data: 121 · 121-87-9(Hazardous Substances Data)
Toxicity: 50 orally · LD50 orally in Rabbit: 6430 mg/kg
REACH Registrations: Active
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
tsca: TSCA listed
rtecs: BX1400000
ridadr: UN 2237 (CHLORONITROANILINES)
hs_code: 2921 42 00
Toxicity: LD50 orally in Rabbit: 6430 mg/kg
risk_code: 22-51/53
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xn,N
safety_code: 22-24-61
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
Hazard statements: H302-H411
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2
Autoignition Temperature: 971 °F
Precautionary statements: P273-P301+P312+P330
Hazardous Substances Data: 121-87-9(Hazardous Substances Data)

Chemistry & industry

Applications

UsesIntermediate in manufacture of dyes.

General DescriptionYellow crystalline powder.

Suppliers26 total

宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]

河北永泰供应链管理有限公司15130657697 15130657697 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]

广东大小化工有限公司1866-171603 18666171603 · [email protected]

Related reactions

69 records

New reaction record

HRID 46494As reactantuspto-grants-1979_11

HRID 47964As reactantuspto-grants-2004_03

HRID 87692As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 91791As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 116468As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 124659As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 232159As reactantuspto-grants-1989_07

HRID 252889As reactantuspto-grants-2011_01

Compound notes

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2-Chloro-4-nitroaniline

Basic information