Basic information
- Standard SMILES
COc1cc(Cl)nc(N)n1- InChIKey
VFEYBTFCBZMBAU-UHFFFAOYSA-N- Molecular formula
- C5H6ClN3O
- Average molar mass
- 159.57 g/mol
- Monoisotopic mass
- 159.01993949
Names & identifiers
- Preferred name
- 2-Pyrimidinamine, 4-chloro-6-methoxy-
- IUPAC
- 4-chloro-6-methoxypyrimidin-2-amine
- English name
- 2-Amino-4-chloro-6-methoxypyrimidine
- Molecular formula
- C5H6ClN3O
- Molecular weight
- 159.57
Names & synonyms
2-Amino-4-chloro-6-methoxypyrimidine5734-64-52-Pyrimidinamine, 4-chloro-6-methoxy-Pyrimidine, 2-amino-4-chloro-6-methoxy-4-Chloro-6-methoxy-2-pyrimidinamineDTXSID7073357NSC 28420RefChem:483426DTXCID4042202410-050-9611-506-14-chloro-6-methoxypyrimidin-2-amine
Show more names
ACMPTIMTEC-BB SBB0039752-amino-4-chloro-6-methoxypyri2-Amino-4-methoxy-6-chloropyri4-chloro-6-methoxy-2-pyrimidinamin2-AMino-4-chloro-6-MethylyriMidine2-amino-4-chloro-6-methoxypyrimidne
2-Amino-6-chloro-4-methoxypyrimidine2-amino-4-chloro-6-methoxy-pyrimidineMFCD002335354-Chloro-6-methoxy-pyrimidin-2-ylamine2-amino-4-methoxy-6-chloro pyrimidinePS-33834-chloro-6-methoxypyrimidine-2-ylamineEN300-103944
Database identifiers
- CAS
5734-64-5- PubChem CID
- 79811
- DTXSID
DTXSID7073357- EC Number
- 410-050-9、611-506-1
- Nikkaji
- J112.944I
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 61 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 113
Physicochemical properties
- Melting point
- 168 · 168-171 °C (lit.)
- Boiling point
- 349.4 · 349.4±45.0 °C(Predicted)
- Density
- 1.6625 · 1.6625 (rough estimate)
- refractive index
- 1.451 · 1.4510 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 1.96 · 1.96±0.10(Predicted)
- form
- Crystalline Powder
- color
- Light yellow
- InChI
- 1S/C5H6ClN3O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H2,7,8,9)
- InChIKey
- VFEYBTFCBZMBAU-UHFFFAOYSA-N
- SMILES
- COc1cc(Cl)nc(N)n1
- CAS DataBase Reference
- 5734 · 5734-64-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 2 · 2-Pyrimidinamine, 4-chloro-6-methoxy- (5734-64-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312a-P330-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 22 · 22-2
- WGK Germany
- 1 · 1
- RTECS
- 6260335 · UV6260335
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29335990 · 29335990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Warning
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and Categories
Acute Tox. 4 (97.4%)
Acute Tox. 4 (100%)
Acute toxicity - category 4
Acute Tox. 4 *
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- UV6260335
- hs_code
- 29335990
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-2
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Inactive
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312a-P330-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Pyrimidinamine, 4-chloro-6-methoxy-: ACTIVE
Applications
Uses2-Amino-4-chloro-6-methoxy-pyrimidine is one of the two major metabolites formed in the degradation of chlorimuron-ethyl; a pre- and post-emergence herbicide for the control of important broad-leaved weeds in soybean and maize.
Upstream & downstream products
Upstream raw materials
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